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Screening compounds

Subasumstat

Also known as subasumstat (proposed INN), [(1R,2S,4R)-4-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate, Example 133

CAS 1858276-04-6Formula C25H28ClN5O5S2Molar mass 578.12 g/mol
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Subasumstat chemical structure, C25H28ClN5O5S2, CAS 1858276-04-6
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1858276-04-6
Formula
C25H28ClN5O5S2
Molar mass
578.12 g/mol
HS code
293499
Category
Screening compounds

What is Subasumstat?

Plain description, key identifiers and synonyms

Subasumstat is a small molecule inhibitor of sumoylation, with potential immune-activating and antineoplastic activities. Upon intravenous administration, subasumstat targets and covalently binds to the small ubiquitin-like modifier (SUMO, small ubiquitin-related modifier) protein, forming an adduct with SUMO protein (subasumstat-SUMO adduct). This prevents the transfer of SUMO from the SUMO-activating enzyme (SAE) to SUMO-conjugating enzyme UBC9. This prevents SUMO conjugation to lysine residues on target proteins and abrogates many sumoylated protein-mediated cellular processes that play key roles in tumor cells, including proliferation, DNA repair, metastasis and survival.

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In addition, by preventing sumoylation, subasumstat is able to increase the production of type 1 interferon (IFN), thereby increasing type 1 IFN-mediated signaling, activating innate effector cells and enhancing the antitumor innate immune responses. This may further increase tumor cell killing. Sumoylation, a post-translational modification that attaches the SUMO protein to target proteins, plays a key role in regulating their activity, function, subcellular localization and stability. Sumoylation also plays a key role in inhibiting innate immune responses, specifically by inhibiting the pattern recognition receptor (PRR) pathway and preventing type 1 IFN expression. Abnormal sumoylation of target proteins is associated with many cancers.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(1R,2S,4R)-4-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CAS number
1858276-04-6
Molecular formula
C25H28ClN5O5S2
UNII
XQ43H3V6M1
MDL number
MFCD32062692
InChIKey
LXRZVMYMQHNYJB-UNXOBOICSA-N
InChI
InChI=1S/C25H28ClN5O5S2/c1-13-18(23-19-7-16(26)3-2-14(19)4-5-29-23)9-22(37-13)24(33)20-10-28-12-30-25(20)31-17-6-15(21(32)8-17)11-36-38(27,34)35/h2-3,7,9-10,12,15,17,21,23,29,32H,4-6,8,11H2,1H3,(H2,27,34,35)(H,28,30,31)/t15-,17-,21+,23+/m1/s1
Canonical SMILES
Cc1sc(C(=O)c2cncnc2NC2CC(O)C(COS(N)(=O)=O)C2)cc1C1NCCc2ccc(Cl)cc21
Isomeric SMILES
CC1=C(C=C(S1)C(=O)C2=CN=CN=C2N[C@@H]3C[C@@H]([C@H](C3)O)COS(=O)(=O)N)[C@H]4C5=C(CCN4)C=CC(=C5)Cl

Synonyms

  • subasumstat (proposed INN)
  • [(1R,2S,4R)-4-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
  • Example 133
  • I-263a
  • [(1R,2S,4R)-4-[(5-[4-[(1R)-7-Chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl)amino]-2-hydroxycyclopentyl]methyl sulfamate
  • [(1R,2S,4R)-4-[(5-{4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl]methyl sulfamate
  • Example 133 (WO2016004136A1)
  • I-263a (WO2016004136A1)
  • ((1R,2S,4R)-4-((5-(4-((1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl)pyrimidin-4-yl)amino)-2-hydroxycyclopentyl)methyl sulfamate
  • TAK 981
  • Sumoylation inhibitor TAK-981
  • [(1R,2S,4R)-4-[[5-[[4-((1R)-7-Chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-methylthien-2-yl]carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
  • Subasumstat (TAK-981)
  • ((1R,2S,4R)-4-((5-(4-((R)-7-Chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl)pyrimidin-4-yl)amino)-2-hydroxycyclopentyl)methyl sulfamate
  • WHO 11858
  • TAK-981 oxalate
  • ((1R,2S,4R)-4-((5-((4-((1R)-7-Chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-methylthien-2-yl)carbonyl)pyrimidin-4-yl)amino)-2-hydroxycyclopentyl)methyl sulfamate
  • TAK981 oxalate
  • 1858276-04-6 (free)
  • Subasumstat (USAN/INN)
  • CPD 49
  • US10780090, Compound I-263a
  • US10780090, Compound I-263b
  • [(1R,2S,4R)-4-[[5-[4-[(R)-7-Chloro-1,2,3,4-tetrahydro-1-isoquinolyl]-5-methylthiophene-2-carbonyl]-4-pyrimidinyl]amino]-2-hydroxycyclopentyl]methyl Sulfamate

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
578.12 g/molcalc.
Exact mass
577.122 Dacalc.
LogP (octanol/water)
2.74calc.
Topological polar surface area
156.5 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
8calc.
Heavy atoms
38calc.
Rings
5calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.4calc.
Formal charge
0calc.
Stereocentres
4calc.
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, O=C(c1cc(C2NCCc3ccccc32)cs1)c1cncnc1NC1CCCC1

O=C(c1cc(C2NCCc3ccccc32)cs1)c1cncnc1NC1CCCC1

5 rings, 29 atoms.

2 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

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

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Uses and applications

What the substance is used for, by industry and function

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 Subasumstat is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

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

What is Subasumstat?

Subasumstat is a small molecule inhibitor of sumoylation, with potential immune-activating and antineoplastic activities.

What is the CAS number of Subasumstat?

The CAS registry number of Subasumstat is 1858276-04-6.

What is the molecular formula and weight of Subasumstat?

The molecular formula of Subasumstat is C25H28ClN5O5S2 and its molar mass is 578.12 g/mol.

What is Subasumstat used for?

Known uses and roles of Subasumstat include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Subasumstat hazardous?

No GHS hazard classification for Subasumstat is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Subasumstat?

Subasumstat is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Subasumstat?

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What is the price of Subasumstat?

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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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