4-(4-acryloylpiperazin-1-yl)-6-chloro-7-(2-fluorophenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carbonitrile

ID: ALA4876344

PubChem CID: 152795064

Max Phase: Preclinical

Molecular Formula: C31H28ClFN6O2

Molecular Weight: 571.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1

Standard InChI:  InChI=1S/C31H28ClFN6O2/c1-5-25(40)37-12-14-38(15-13-37)29-21-16-23(32)27(20-8-6-7-9-24(20)33)36-30(21)39(31(41)22(29)17-34)28-19(4)10-11-35-26(28)18(2)3/h5-11,16,18H,1,12-15H2,2-4H3

Standard InChI Key:  SLDPJSSOJWLRRP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876344

   ---

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: 571.06

Molecular Weight (Monoisotopic): 570.1946

AlogP: 5.38

#Rotatable Bonds: 5

Polar Surface Area: 95.12

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.54

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: -1.02

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