Details of the Drug

General Information of Drug (ID: DMH701Q)

Drug Name

CFI-402257

Synonyms

1610759-22-2; CHEMBL4442392; CHEMBL4469414; SCHEMBL16729234; SCHEMBL17182976; SCHEMBL17190272; SCHEMBL22046104; SCHEMBL22875551; BCP31204; EX-A2577; BDBM50512456; BDBM50533120; NSC800888; ZINC669678971; CS-6527; NSC-800888; SB19839; AK685452; HY-101340; CFI 402257; CFI402257; J3.619.525H; 1610677-37-6; N-cyclopropyl-4-(7-((((1r,3r)-3-hydroxy-3-methylcyclobutyl)methyl)amino)-5-(pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzamide; N-cyclopropyl-4-[7-[(3-hydroxy-3-methylcyclobutyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

498.6

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C28H30N6O3
IUPAC Name: N-cyclopropyl-4-[7-[(3-hydroxy-3-methylcyclobutyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
Canonical SMILES: CC1=C(C=CC(=C1)C2=C3N=C(C=C(N3N=C2)NCC4CC(C4)(C)O)OC5=CN=CC=C5)C(=O)NC6CC6
InChI: 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)
InChIKey: PMQUGSPFUBGJCZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 118086034
TTD ID: D81YNE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dual specificity protein kinase TTK (MPS1)	TTP7EGM	TTK_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT02792465) A Study of Investigational Drug CFI-402257 in Patients With Advanced Solid Tumors. U.S. National Institutes of Health.
2	Functional characterization of CFI-402257, a potent and selective Mps1/TTK kinase inhibitor, for the treatment of cancer. Proc Natl Acad Sci U S A. 2017 Mar 21;114(12):3127-3132.