ID: ALA3627928

Max Phase: Preclinical

Molecular Formula: C20H21Cl2NO

Molecular Weight: 362.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCc1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12

Standard InChI:  InChI=1S/C20H21Cl2NO/c21-15-5-16-14(10-24)4-18(23-19(16)17(22)6-15)20-7-11-1-12(8-20)3-13(2-11)9-20/h4-6,11-13,24H,1-3,7-10H2

Standard InChI Key:  SHEDZJNJLPJFNB-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: 362.30

Molecular Weight (Monoisotopic): 361.1000

AlogP: 5.50

#Rotatable Bonds: 2

Polar Surface Area: 33.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.90

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: -0.39

References

1. Russo CM, Adhikari AA, Wallach DR, Fernandes S, Balch AN, Kerr WG, Chisholm JD..  (2015)  Synthesis and initial evaluation of quinoline-based inhibitors of the SH2-containing inositol 5'-phosphatase (SHIP).,  25  (22): [PMID:26453006] [10.1016/j.bmcl.2015.09.034]

Source

Source(1):

• Scientific Literature