6-chloro-7-(2-fluorophenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)-4-((S)-2-methyl-4-((2R,3S)-3-(piperidin-1-ylmethyl)oxirane-2-carbonyl)piperazin-1-yl)pyrido[2,3-d]pyrimidin-2(1H)-one

ID: ALA4879059

PubChem CID: 156296447

Max Phase: Preclinical

Molecular Formula: C36H41ClFN7O3

Molecular Weight: 674.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)[C@@H]3O[C@H]3CN3CCCCC3)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21

Standard InChI:  InChI=1S/C36H41ClFN7O3/c1-21(2)29-31(22(3)12-13-39-29)45-34-25(18-26(37)30(40-34)24-10-6-7-11-27(24)38)33(41-36(45)47)44-17-16-43(19-23(44)4)35(46)32-28(48-32)20-42-14-8-5-9-15-42/h6-7,10-13,18,21,23,28,32H,5,8-9,14-17,19-20H2,1-4H3/t23-,28-,32+/m0/s1

Standard InChI Key:  OJAFWZHRWAPFKD-WMVJKMFWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4879059

   ---

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: 674.22

Molecular Weight (Monoisotopic): 673.2943

AlogP: 5.36

#Rotatable Bonds: 7

Polar Surface Area: 99.99

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.30

CX LogP: 5.54

CX LogD: 4.58

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.24

Np Likeness Score: -0.94

References

1. Kargbo RB..  (2021)  Dual Inhibition of KRAS G12C and G12D Mutants as a Potential Treatment in Cancer Therapy.,  12  (10.0): [PMID:34676024] [10.1021/acsmedchemlett.1c00441]

Source

Source(1):

• Scientific Literature