NA

ID: ALA4875422

PubChem CID: 156295589

Max Phase: Preclinical

Molecular Formula: C32H31ClF2N6O4

Molecular Weight: 637.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)ccc(F)c2OCCOc2ccnc(C(C)C)c2-3)C[C@H]1C

Standard InChI:  InChI=1S/C32H31ClF2N6O4/c1-6-24(42)39-14-18(5)40(15-17(39)4)30-19-13-20(33)27-25-21(34)7-8-22(35)29(25)45-12-11-44-23-9-10-36-26(16(2)3)28(23)41(31(19)37-27)32(43)38-30/h6-10,13,16-18H,1,11-12,14-15H2,2-5H3/t17-,18+/m1/s1

Standard InChI Key:  BBIVCWWQPMOKAC-MSOLQXFVSA-N

Molfile:  

 
     RDKit          2D

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  7 32  1  0
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 23 44  1  6
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M  END

Alternative Forms

1. Parent:

   

   ALA4875422

   ---

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: 637.09

Molecular Weight (Monoisotopic): 636.2063

AlogP: 5.28

#Rotatable Bonds: 3

Polar Surface Area: 102.68

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.35

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.28

Np Likeness Score: -0.55

References

1. Kargbo RB..  (2021)  Small Molecule Inhibitors of KRAS G12C Mutant.,  12  (8.0): [PMID:34413946] [10.1021/acsmedchemlett.1c00389]

Source

Source(1):

• Scientific Literature