5-fluoro-N-(5-(6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl)-4-((R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)pyrimidin-2-amine

ID: ALA4564687

Chembl Id: CHEMBL4564687

PubChem CID: 155559804

Max Phase: Preclinical

Molecular Formula: C25H30F2N8

Molecular Weight: 480.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(CN(CCF)C6)C5)cn4)ncc3F)c21

Standard InChI:  InChI=1S/C25H30F2N8/c1-17-4-2-3-8-35-23(17)19(11-30-35)22-20(27)12-29-24(32-22)31-21-6-5-18(10-28-21)34-15-25(16-34)13-33(14-25)9-7-26/h5-6,10-12,17H,2-4,7-9,13-16H2,1H3,(H,28,29,31,32)/t17-/m1/s1

Standard InChI Key:  JNCZJPCSDVTXED-QGZVFWFLSA-N

Alternative Forms

1. Parent:

   

   ALA4564687

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 480.57

Molecular Weight (Monoisotopic): 480.2561

AlogP: 4.00

#Rotatable Bonds: 6

Polar Surface Area: 75.00

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.76

CX Basic pKa: 6.40

CX LogP: 3.49

CX LogD: 3.45

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.57

Np Likeness Score: -1.12

References

1. Bronner SM, Merrick KA, Murray J, Salphati L, Moffat JG, Pang J, Sneeringer CJ, Dompe N, Cyr P, Purkey H, Boenig GL, Li J, Kolesnikov A, Larouche-Gauthier R, Lai KW, Shen X, Aubert-Nicol S, Chen YC, Cheong J, Crawford JJ, Hafner M, Haghshenas P, Jakalian A, Leclerc JP, Lim NK, O'Brien T, Plise EG, Shalan H, Sturino C, Wai J, Xiao Y, Yin J, Zhao L, Gould S, Olivero A, Heffron TP..  (2019)  Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.,  29  (16): [PMID:31307887] [10.1016/j.bmcl.2019.06.021]

Source

Source(1):

• Scientific Literature