ID: ALA427561

Max Phase: Preclinical

Molecular Formula: C24H21ClN4O3

Molecular Weight: 448.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)NC)[nH]n1

Standard InChI:  InChI=1S/C24H21ClN4O3/c1-3-20(30)22-21(14-7-5-4-6-8-14)18-11-15(25)9-10-17(18)24(32)29(22)13-16-12-19(28-27-16)23(31)26-2/h4-12H,3,13H2,1-2H3,(H,26,31)(H,27,28)

Standard InChI Key:  KKSHCPQXUMSBPC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 448.91

Molecular Weight (Monoisotopic): 448.1302

AlogP: 4.05

#Rotatable Bonds: 6

Polar Surface Area: 96.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.78

CX Basic pKa: 1.15

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -1.12

References

1. Asano Y, Kitamura S, Ohra T, Itoh F, Kajino M, Tamura T, Kaneko M, Ikeda S, Igata H, Kawamoto T, Sogabe S, Matsumoto S, Tanaka T, Yamaguchi M, Kimura H, Fukumoto S..  (2008)  Discovery, synthesis and biological evaluation of isoquinolones as novel and highly selective JNK inhibitors (2).,  16  (8): [PMID:18313930] [10.1016/j.bmc.2008.02.028]

Source

Source(1):

• Scientific Literature