2-(4-Bromo-phenyl)-6-chloro-8-methyl-quinoline-4-carboxylic acid biphenyl-4-ylmethyl ester

ID: ALA153564

Chembl Id: CHEMBL153564

PubChem CID: 5275536

Max Phase: Preclinical

Molecular Formula: C30H21BrClNO2

Molecular Weight: 542.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)cc2c(C(=O)OCc3ccc(-c4ccccc4)cc3)cc(-c3ccc(Br)cc3)nc12

Standard InChI:  InChI=1S/C30H21BrClNO2/c1-19-15-25(32)16-26-27(17-28(33-29(19)26)23-11-13-24(31)14-12-23)30(34)35-18-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h2-17H,18H2,1H3

Standard InChI Key:  NJLFIHLPSYNLGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA153564

   (4-Phenylphenyl)methyl 2-(4-bromophenyl)-6-chloro-8-methyl-quinoline-4-carboxylate

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

Calculated Properties

Molecular Weight: 542.86

Molecular Weight (Monoisotopic): 541.0444

AlogP: 8.65

#Rotatable Bonds: 5

Polar Surface Area: 39.19

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.28

CX LogP: 9.43

CX LogD: 9.43

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.21

Np Likeness Score: -1.04

References

1. Yu XY, Hill JM, Yu G, Yang Y, Kluge AF, Keith D, Finn J, Gallant P, Silverman J, Lim A..  (2001)  A series of quinoline analogues as potent inhibitors of C. albicans prolyl tRNA synthetase.,  11  (4): [PMID:11229766] [10.1016/s0960-894x(00)00697-1]

Source

Source(1):

• Scientific Literature