1-(4-bromophenyl)-3-(2,7-dichloro-8-methylquinolin-3-yl)prop-2-en-1-one

ID: ALA5268427

Chembl Id: CHEMBL5268427

Max Phase: Preclinical

Molecular Formula: C19H12BrCl2NO

Molecular Weight: 421.12

Names and Identifiers

Canonical SMILES:  Cc1c(Cl)ccc2cc(/C=C/C(=O)c3ccc(Br)cc3)c(Cl)nc12

Standard InChI:  InChI=1S/C19H12BrCl2NO/c1-11-16(21)8-4-13-10-14(19(22)23-18(11)13)5-9-17(24)12-2-6-15(20)7-3-12/h2-10H,1H3/b9-5+

Standard InChI Key:  ZPLWBJGDXRDLNB-WEVVVXLNSA-N

Alternative Forms

1. Parent:

   

   ALA5268427

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 421.12

Molecular Weight (Monoisotopic): 418.9479

AlogP: 6.51

#Rotatable Bonds: 3

Polar Surface Area: 29.96

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.76

CX LogD: 6.76

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.27

Np Likeness Score: -0.87

References

1. Van de Walle T, Cools L, Mangelinckx S, D'hooghe M..  (2021)  Recent contributions of quinolines to antimalarial and anticancer drug discovery research.,  226  [PMID:34655985] [10.1016/j.ejmech.2021.113865]

2. Dan W, Dai J..  (2020)  Recent developments of chalcones as potential antibacterial agents in medicinal chemistry.,  187  [PMID:31877539] [10.1016/j.ejmech.2019.111980]

Source

Source(1):

• Scientific Literature