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Screening compounds

Defactinib

Also known as N-methyl-4-((4-(((3-(N-methylmethylsulfonamido)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide, Benzamide, N-methyl-4-((4-(((3-(methyl(methylsulfonyl)amino)-2-pyrazinyl)methyl)amino)-5-(trifluoromethyl)-2-pyrimidinyl)amino)-, N-methyl-4-((4-(((3-methyl(methylsulfonyl)aminopyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide

CAS 1073154-85-4Formula C20H21F3N8O3SMolar mass 510.50 g/molEC 969-109-7
GHS signal word: Warning. Pictograms: Harmful or irritant 13 suppliers listed
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Defactinib chemical structure, C20H21F3N8O3S, CAS 1073154-85-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1073154-85-4
Formula
C20H21F3N8O3S
Molar mass
510.50 g/mol
EC number
969-109-7
HS code
293590
Category
Screening compounds

What is Defactinib?

Plain description, key identifiers and synonyms

Defactinib is an orally bioavailable, small-molecule focal adhesion kinase (FAK) inhibitor with potential antiangiogenic and antineoplastic activities. Defactinib inhibits FAK, which may prevent the integrin-mediated activation of several downstream signal transduction pathways, including those involving RAS/MEK/ERK and PI3K/Akt, thus inhibiting tumor cell migration, proliferation, survival, and tumor angiogenesis. The tyrosine kinase FAK, a signal transducer for integrins, is normally activated by binding to integrins in the extracellular matrix (ECM) but may be upregulated and constitutively activated in various tumor cell types.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CAS number
1073154-85-4 CAS number cross-checkedOther or deprecated CAS: 1073160-26-5, 1345713-71-4
EC number
969-109-7
Molecular formula
C20H21F3N8O3S
UNII
53O87HA2QU
MDL number
MFCD25977806
InChIKey
FWLMVFUGMHIOAA-UHFFFAOYSA-N
InChI
InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
SMILES (canonical and isomeric)
CNC(=O)C1=CC=C(C=C1)NC2=NC=C(C(=N2)NCC3=NC=CN=C3N(C)S(=O)(=O)C)C(F)(F)F

Synonyms

  • N-methyl-4-((4-(((3-(N-methylmethylsulfonamido)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide
  • Benzamide, N-methyl-4-((4-(((3-(methyl(methylsulfonyl)amino)-2-pyrazinyl)methyl)amino)-5-(trifluoromethyl)-2-pyrimidinyl)amino)-
  • N-methyl-4-((4-(((3-methyl(methylsulfonyl)aminopyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide
  • defactinibum
  • Benzamide, N-methyl-4-[[4-[[[3-[methyl(methylsulfonyl)amino]-2-pyrazinyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-
  • N-methyl-4-((4-(((3-(N-methylmethanesulfonamido)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide
  • N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
  • Defactinib (VS-6063)
  • Defactinib (VS-6063, PF-04554878)
  • VS 6063
  • N-Methyl-4-[[4-[[[3-[methyl(methylsulfonyl)amino]-2-pyrazinyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]benzamide
  • Defacitinib
  • N-Methyl-4-((4-(((3-(methyl(methylsulfonyl)amino)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide
  • Defactinib (USAN/INN)
  • PF 04554878
  • US10450297, Example 317
  • US10450297, Example 318
  • Defactinib (VS-6063, PF-04554878)?
  • N-methyl-4-({4-[({3- [methyl(methylsulfonyl)amino]pyrazin-2- yl}methyl)amino]-5- (trifluoromethyl)pyrimidin-2- yl}amino)benzamide (317)
  • N-methyl-4-(4-((3-(N-methylmethylsulfonamido)pyrazin-2-yl)methylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)benzamide
  • N-Methyl-4-[[4-[[[3-(N-methylmethylsulfonamido)-2-pyrazinyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]benzamide
  • N-Methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]aminl]benzamide

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
510.50 g/molcalc.
Exact mass
510.1409 Dacalc.
LogP (octanol/water)
2.4calc.
Topological polar surface area
142.1 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
9calc.
Rotatable bonds
8calc.
Heavy atoms
35calc.
Rings
3calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.25calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (1 violation)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, c1ccc(Nc2nccc(NCc3cnccn3)n2)cc1

c1ccc(Nc2nccc(NCc3cnccn3)n2)cc1

3 rings, 21 atoms.

1 other chemical share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H302Harmful if swallowed.
  • H315Causes skin irritation.
  • H319Causes serious eye irritation.
  • H335May cause respiratory irritation.
Precautionary statements (19)
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P317If swallowed: Get medical help.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P332 + P317If skin irritation occurs: Get medical help.
  • P337 + P317If eye irritation persists: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Defactinib suppliers

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Where suppliers are based

13 suppliers in 4 countries

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Defactinib price

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Uses and applications

What the substance is used for, by industry and function

Roles

  • antineoplastic agent
  • pharmaceutical

Pharmacology

Defactinib is a Kinase Inhibitor. The mechanism of action of defactinib is as a Focal Adhesion Kinase Inhibitor, and Proline-rich Tyrosine Kinase 2 Inhibitor, and UGT1A1 Inhibitor.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Defactinib is traded under.

HS 2935.90Indicative HS code

Sulphonamides, other

World exports in 2024
$5.64B
−11.0% vs 2023, imports $8.56B
2019 to 2024
Top exporters
  1. Ireland43.1%
  2. China12.0%
  3. India * partner reported9.5%
Top importers
  1. United States23.6%
  2. Slovenia19.1%
  3. Spain11.7%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Defactinib is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Defactinib, based on the data on this page

What is Defactinib?

Defactinib is an orally bioavailable, small-molecule focal adhesion kinase (FAK) inhibitor with potential antiangiogenic and antineoplastic activities.

What is the CAS number of Defactinib?

The CAS registry number of Defactinib is 1073154-85-4. Other or deprecated CAS numbers: 1073160-26-5, 1345713-71-4.

What is the molecular formula and weight of Defactinib?

The molecular formula of Defactinib is C20H21F3N8O3S and its molar mass is 510.50 g/mol.

What is Defactinib used for?

Known uses and roles of Defactinib include building blocks in research and laboratory, screening compounds in research and laboratory, antineoplastic agent and pharmaceutical.

Is Defactinib hazardous?

Defactinib carries the GHS signal word "Warning". Main hazards: harmful if swallowed, causes skin irritation, causes serious eye irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Defactinib?

Defactinib is usually classified under HS code 293590 (Sulphonamides, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Defactinib?

CompoundList lists 13 suppliers of Defactinib in United States, China, Canada and Spain. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Defactinib?

Suppliers quote Defactinib on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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