NA

ID: ALA4879271

PubChem CID: 156295446

Max Phase: Preclinical

Molecular Formula: C33H32ClF3N6O4

Molecular Weight: 669.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2OCC(F)(F)COc2ccnc(C(C)C)c2-3)C[C@H]1C

Standard InChI:  InChI=1S/C33H32ClF3N6O4/c1-6-25(44)41-13-19(5)42(14-18(41)4)30-20-12-21(34)28-26-22(35)8-7-9-23(26)46-15-33(36,37)16-47-24-10-11-38-27(17(2)3)29(24)43(31(20)39-28)32(45)40-30/h6-12,17-19H,1,13-16H2,2-5H3/t18-,19+/m1/s1

Standard InChI Key:  DEJRFXHBVNFUQA-MOPGFXCFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4879271

   ---

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: 669.10

Molecular Weight (Monoisotopic): 668.2126

AlogP: 5.78

#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: 5.32

CX LogP: 5.62

CX LogD: 5.61

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.25

Np Likeness Score: -0.46

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