KSQ-4279 - Moligand™, ≥98% , Inhibitor of ubiquitin specific peptidase 1, CAS No.2446480-97-1, Inhibitor of ubiquitin specific peptidase 1

CAS: 2446480-97-1 Cat. No.: K611359 Molecular Weight: 534.54 EC Number: 885-926-0

GRADE & PURITY Moligand™, ≥98%

Synonyms

UNII-HK5F3RGM8P | KCBWAFJCKVKYHO-UHFFFAOYSA-N | 6-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-1-(4-(1-isopropyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-1H-pyrazolo[3,4-d]pyrimidine | EX-A6085 | 2446480-97-1 | 1H-Pyrazolo(3,4-d)pyrimidine, 6-(4-cyclopropy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

KSQ-4279 (USP1-IN-1) is a potent USP1 inhibitor and a selective PARP1 inhibitor.           

Specifications

Synonyms

UNII-HK5F3RGM8P | KCBWAFJCKVKYHO-UHFFFAOYSA-N | 6-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-1-(4-(1-isopropyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-1H-pyrazolo[3, 4-d]pyrimidine | EX-A6085 | 2446480-97-1 | 1H-Pyrazolo(3, 4-d)pyrimidine, 6-(4-cyclopropy

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of ubiquitin specific peptidase 1

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COc1ncnc(C2CC2)c1c1nc2c(cnn2Cc2ccc(cc2)c2nc(cn2C(C)C)C(F)(F)F)cn1
• IUPAC Name: 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
• InChIKey: KCBWAFJCKVKYHO-UHFFFAOYSA-N
• INCHI: 1S/C27H25F3N8O/c1-15(2)37-13-20(27(28,29)30)35-24(37)18-6-4-16(5-7-18)12-38-25-19(11-34-38)10-31-23(36-25)21-22(17-8-9-17)32-14-33-26(21)39-3/h4-7,10-11,13-15,17H,8-9,12H2,1-3H3
• Isomeric SMILES: CC(C)N1C=C(N=C1C2=CC=C(C=C2)CN3C4=NC(=NC=C4C=N3)C5=C(N=CN=C5OC)C6CC6)C(F)(F)F
• Molecular Weight: 534.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyrimidines and oligopyrimidines
• Alternative Parents: Phenylimidazoles Pyrazolopyrimidines Alkyl aryl ethers N-substituted imidazoles Benzene and substituted derivatives Pyrazolines Pyrazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Amidines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bipyrimidine - 2-phenylimidazole - Pyrazolopyrimidine - Alkyl aryl ether - Benzenoid - N-substituted imidazole - Monocyclic benzene moiety - Heteroaromatic compound - Pyrazoline - Pyrazole - Imidazole - Azole - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Ether - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bipyrimidines and oligopyrimidines. These are organic compounds containing two or more pyrimidine rings directly linked to each other. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (0 Activities)

Discover Target: USP1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 534.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 534.21 Da
• Monoisotopic Mass: 534.21 Da
• Topological Polar Surface Area: 96.400 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 823.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1