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

ID: ALA4873951

PubChem CID: 156296149

Max Phase: Preclinical

Molecular Formula: C31H32ClFN6O4

Molecular Weight: 607.09

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H32ClFN6O4/c1-16(2)24-26(17(3)9-10-34-24)39-29-20(13-21(32)25(35-29)19-7-5-6-8-22(19)33)28(36-31(39)42)38-12-11-37(14-18(38)4)30(41)27-23(15-40)43-27/h5-10,13,16,18,23,27,40H,11-12,14-15H2,1-4H3/t18-,23-,27+/m0/s1

Standard InChI Key:  UPNPGIBFJWOTFY-IKKGAQDJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4873951

   ---

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: 607.09

Molecular Weight (Monoisotopic): 606.2158

AlogP: 3.86

#Rotatable Bonds: 6

Polar Surface Area: 116.98

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.74

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.33

Np Likeness Score: -0.74

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