Ktc2hlr3RE
Also known as (R)-1-(3,3-difluoro-1-methylpiperidin-4-yl)-8-(6-methoxypyridin-3-yl)-3-methyl-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one, 2H-Imidazo[4,5-c]quinolin-2-one, 1-[(4R)-3,3-difluoro-1-methyl-4-piperidinyl]-1,3-dihydro-8-(6-methoxy-3-pyridinyl)-3-methyl-
Key facts
What buyers check first
- CAS number
- 2765448-96-0
- Formula
- C23H23F2N5O2
- Molar mass
- 439.47 g/mol
- HS code
- 293339
- Category
- Screening compounds
What is Ktc2hlr3RE?
Plain description, key identifiers and synonyms
ATM Kinase Inhibitor WSD-0628 is an orally bioavailable, brain-penetrable inhibitor of ataxia telangiectasia mutated (ATM) kinase, with potential chemo-and radio-sensitizing and antineoplastic activities. Upon oral administration, ATM kinase inhibitor WSD-0628 selectively targets and binds to ATM, thereby inhibiting the kinase activity of ATM and ATM-mediated signaling. This prevents DNA damage checkpoint activation, disrupts DNA damage repair, induces apoptosis in damaged tumor cells, and leads to cell death in ATM-overexpressing tumor cells. WSD-0628 hypersensitizes tumors to chemo/radiotherapy. In addition, WSD-0628 is able to cross the blood-brain barrier (BBB). ATM, a serine/threonine protein kinase belonging to the phosphatidylinositol 3-kinase-related kinase (PIKK) family of protein kinases, is upregulated in a variety of cancer cell types. It is activated in response to DNA double-strand breaks (DSB) and plays a key role in DNA repair.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- 1-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one
- CAS number
- 2765448-96-0
- Molecular formula
- C23H23F2N5O2
- UNII
- KTC2HLR3RE
- InChIKey
- BUEJZHFNXQJGJW-LJQANCHMSA-N
- InChI
- InChI=1S/C23H23F2N5O2/c1-28-9-8-19(23(24,25)13-28)30-21-16-10-14(15-5-7-20(32-3)27-11-15)4-6-17(16)26-12-18(21)29(2)22(30)31/h4-7,10-12,19H,8-9,13H2,1-3H3/t19-/m1/s1
- Canonical SMILES
- COc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCN(C)CC2(F)F)c(=O)n4C)cn1
- Isomeric SMILES
- CN1CC[C@H](C(C1)(F)F)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CN=C(C=C5)OC
Synonyms
- (R)-1-(3,3-difluoro-1-methylpiperidin-4-yl)-8-(6-methoxypyridin-3-yl)-3-methyl-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one
- 2H-Imidazo[4,5-c]quinolin-2-one, 1-[(4R)-3,3-difluoro-1-methyl-4-piperidinyl]-1,3-dihydro-8-(6-methoxy-3-pyridinyl)-3-methyl-
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 | 439.47 g/molcalc.Computed value |
|---|---|
| Exact mass | 439.182 Dacalc.Computed value |
| LogP (octanol/water) | 3.47calc.Computed value |
| Topological polar surface area | 65.18 Ųcalc.Computed value |
| Hydrogen bond donors | 0calc.Computed value |
| Hydrogen bond acceptors | 5calc.Computed value |
| Rotatable bonds | 3calc.Computed value |
| Heavy atoms | 32calc.Computed value |
| Rings | 5calc.Computed value |
| Aromatic rings | 4calc.Computed value |
| Fraction sp3 carbons | 0.35calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 1calc.Computed value |
| Lipinski rule of five | Passes (0 violations)calc.Computed value |
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=c1[nH]c2cnc3ccc(-c4cccnc4)cc3c2n1C1CCNCC1](/scaffold/CMWYVNSXBVKOJU-UHFFFAOYSA-N/structure.svg)
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.
Ktc2hlr3RE suppliers
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Ktc2hlr3RE price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Industries and functions
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 Ktc2hlr3RE is traded under.
Heterocyclic compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure…
- Germany14.2%
- United States12.8%
- Brazil10.1%
* Partner reported figures, a lower bound.
The HS code shown for Ktc2hlr3RE is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Stereoisomers and isotopic forms
Same connectivity, different stereochemistry or isotopes (same InChIKey skeleton)
![1-[(4S)-3,3-Difluoro-1-methylpiperidin-4-yl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one chemical structure, C23H23F2N5O2, CAS 2765449-10-1](/s/BUEJZHFNXQJGJW-IBGZPJMESA-N.svg)
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![8-Bromo-1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one chemical structure, C17H17BrF2N4O, CAS 2765449-30-5](/s/SPEMIUJCCGFZAY-UHFFFAOYSA-N.svg)
Same formula isomers
Different compounds that share this molecular formula
![N-(3,4-Difluorophenyl)-4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carboxamide chemical structure, C23H23F2N5O2, CAS 1049303-99-2](/s/VNBZUWYSWJKDMD-UHFFFAOYSA-N.svg)
![N-(2,5-Difluorophenyl)-2-{[6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxy}acetamide chemical structure, C23H23F2N5O2, CAS 1251616-89-3](/s/MDZZEEGNTGSEPC-UHFFFAOYSA-N.svg)
![N-{1-[1-(3,4-Dimethylphenyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-3,4-difluorobenzamide chemical structure, C23H23F2N5O2, CAS 1251573-99-5](/s/QECOSJAOTLKZQQ-UHFFFAOYSA-N.svg)
![N-{1-[1-(3,5-Dimethylphenyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-3,4-difluorobenzamide chemical structure, C23H23F2N5O2, CAS 1251673-85-4](/s/HHXSWLPJPYGVST-UHFFFAOYSA-N.svg)
Frequently asked questions
Quick answers about Ktc2hlr3RE, based on the data on this page
What is Ktc2hlr3RE?
Guides for buyers
Practical guides that help when you source, ship or handle Ktc2hlr3RE
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
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- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
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