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

ID: ALA4873683

PubChem CID: 164620787

Max Phase: Preclinical

Molecular Formula: C29H28ClFN6O3

Molecular Weight: 563.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccnc(C(C)C)c1-n1c(=O)nc(N(C)C2CN(C(=O)C3CO3)C2)c2cc(Cl)c(-c3ccccc3F)nc21

Standard InChI:  InChI=1S/C29H28ClFN6O3/c1-15(2)23-25(16(3)9-10-32-23)37-27-19(11-20(30)24(33-27)18-7-5-6-8-21(18)31)26(34-29(37)39)35(4)17-12-36(13-17)28(38)22-14-40-22/h5-11,15,17,22H,12-14H2,1-4H3

Standard InChI Key:  NGAWGYKFZKABRO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4873683

   ---

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: 563.03

Molecular Weight (Monoisotopic): 562.1895

AlogP: 4.11

#Rotatable Bonds: 6

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: 4.25

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.33

Np Likeness Score: -0.99

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