luvixasertib - Moligand™ , Inhibitor of TTK protein kinase, CAS No.1610759-22-2, Inhibitor of TTK protein kinase

CAS: 1610759-22-2 Cat. No.: L611619 PubChem CID: 118086034

GRADE & PURITY Moligand™

Synonyms

SCHEMBL16729234 | EX-A2577 | CARD-20(22)-ENOLIDE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-1,5,11,14,19-PENTAHYDROXY-, (1.BETA.,3.BETA.,5.BETA.,11.ALPHA.)- | HE97PTK3Q6 | N-Cyclopropyl-4-(7-(((cis-3-hydroxy-3-methylcyclobutyl)methyl)amino)-5-(3-pyridinyl

Storage

Room temperature

Specifications

Synonyms

SCHEMBL16729234 | EX-A2577 | CARD-20(22)-ENOLIDE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-1, 5, 11, 14, 19-PENTAHYDROXY-, (1.BETA., 3.BETA., 5.BETA., 11.ALPHA.)- | HE97PTK3Q6 | N-Cyclopropyl-4-(7-(((cis-3-hydroxy-3-methylcyclobutyl)methyl)amino)-5-(3-pyridinyl

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of TTK protein kinase

Names and Identifiers

• Canonical Smiles: Cc1c(ccc(c1)c1c2nc(cc(n2nc1)NCC1CC(C1)(C)O)Oc1cnccc1)C(=O)NC1CC1
• IUPAC Name: N-cyclopropyl-4-[7-[(3-hydroxy-3-methylcyclobutyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
• InChIKey: PMQUGSPFUBGJCZ-UHFFFAOYSA-N
• INCHI: 1S/C28H30N6O3/c1-17-10-19(5-8-22(17)27(35)32-20-6-7-20)23-16-31-34-24(30-14-18-12-28(2,36)13-18)11-25(33-26(23)34)37-21-4-3-9-29-15-21/h3-5,8-11,15-16,18,20,30,36H,6-7,12-14H2,1-2H3,(H,32,35)
• Isomeric SMILES: CC1=C(C=CC(=C1)C2=C3N=C(C=C(N3N=C2)NCC4CC(C4)(C)O)OC5=CN=CC=C5)C(=O)NC6CC6
• PubChem CID: 118086034

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Diarylethers o-Toluamides Pyrazolo[1,5-a]pyrimidines Benzamides Benzoyl derivatives Secondary alkylarylamines Aminopyrimidines and derivatives Pyridines and derivatives Tertiary alcohols Heteroaromatic compounds Secondary carboxylic acid amides Cyclic alcohols and derivatives Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Diaryl ether - Pyrazolo[1,5-a]pyrimidine - O-toluamide - Toluamide - Pyrazolopyrimidine - Benzoic acid or derivatives - Benzamide - Benzoyl - Toluene - Secondary aliphatic/aromatic amine - Aminopyrimidine - Benzenoid - Pyrimidine - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary alcohol - Secondary carboxylic acid amide - Cyclobutanol - Carboxamide group - Amino acid or derivatives - Azacycle - Secondary amine - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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)

TTK Tchem Dual specificity protein kinase TTK (0 Activities)

Discover Target: TTK

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

Chemical and Physical Properties

• Molecular Weight: 498.600 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 498.238 Da
• Monoisotopic Mass: 498.238 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 805.000
• 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