4-((3R,5S)-4-acryloyl-3,5-dimethylpiperazin-1-yl)-7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-1-(2-isopropyl-4-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carbonitrile

ID: ALA4873282

PubChem CID: 156785271

Max Phase: Preclinical

Molecular Formula: C33H31Cl3FN7O2

Molecular Weight: 683.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)cc(Cl)c4F)c(Cl)cc23)C[C@@H]1C

Standard InChI:  InChI=1S/C33H31Cl3FN7O2/c1-7-24(45)43-17(5)13-42(14-18(43)6)31-19-10-23(36)29(25-26(37)21(34)11-22(35)27(25)39)41-32(19)44(33(46)20(31)12-38)30-16(4)8-9-40-28(30)15(2)3/h7-11,15,17-18H,1,13-14,39H2,2-6H3/t17-,18+

Standard InChI Key:  WRUSEXGILYGCCV-HDICACEKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4873282

   ---

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: 683.01

Molecular Weight (Monoisotopic): 681.1589

AlogP: 7.04

#Rotatable Bonds: 5

Polar Surface Area: 121.14

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.54

CX LogP: 6.23

CX LogD: 6.22

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.14

Np Likeness Score: -0.65

References

1. Kargbo RB..  (2021)  Targeting KRAS Mutant Protein Inhibitor for Potential Treatment in Cancer.,  12  (11.0): [PMID:34795848] [10.1021/acsmedchemlett.1c00496]

Source

Source(1):

• Scientific Literature