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

ID: ALA4877899

PubChem CID: 164627756

Max Phase: Preclinical

Molecular Formula: C31H32ClFN6O3

Molecular Weight: 591.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)C3OC3C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21

Standard InChI:  InChI=1S/C31H32ClFN6O3/c1-16(2)24-26(17(3)10-11-34-24)39-29-21(14-22(32)25(35-29)20-8-6-7-9-23(20)33)28(36-31(39)41)38-13-12-37(15-18(38)4)30(40)27-19(5)42-27/h6-11,14,16,18-19,27H,12-13,15H2,1-5H3/t18-,19?,27?/m0/s1

Standard InChI Key:  RICDYJJCLZFIGH-SIYOEGHHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877899

   ---

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: 591.09

Molecular Weight (Monoisotopic): 590.2208

AlogP: 4.89

#Rotatable Bonds: 5

Polar Surface Area: 96.75

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.74

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.31

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