NA

ID: ALA4876119

PubChem CID: 156295569

Max Phase: Preclinical

Molecular Formula: C32H32ClFN6O3

Molecular Weight: 603.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2OCCc2ccnc(C(C)C)c2-3)C[C@H]1C

Standard InChI:  InChI=1S/C32H32ClFN6O3/c1-6-25(41)38-15-19(5)39(16-18(38)4)30-21-14-22(33)28-26-23(34)8-7-9-24(26)43-13-11-20-10-12-35-27(17(2)3)29(20)40(31(21)36-28)32(42)37-30/h6-10,12,14,17-19H,1,11,13,15-16H2,2-5H3/t18-,19+/m1/s1

Standard InChI Key:  HMBWSNSOAJCGRF-MOPGFXCFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876119

   ---

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: 603.10

Molecular Weight (Monoisotopic): 602.2208

AlogP: 5.31

#Rotatable Bonds: 3

Polar Surface Area: 93.45

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.35

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.29

Np Likeness Score: -0.61

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