ID: ALA5198388

Max Phase: Preclinical

Molecular Formula: C21H14ClNO

Molecular Weight: 331.80

Representations

Canonical SMILES:  Clc1cccc(-c2cc(Oc3ccccc3)c3ccccc3n2)c1

Standard InChI:  InChI=1S/C21H14ClNO/c22-16-8-6-7-15(13-16)20-14-21(24-17-9-2-1-3-10-17)18-11-4-5-12-19(18)23-20/h1-14H

Standard InChI Key:  QAXMGYABEZUZHM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 331.80

Molecular Weight (Monoisotopic): 331.0764

AlogP: 6.35

#Rotatable Bonds: 3

Polar Surface Area: 22.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.84

CX LogP: 6.27

CX LogD: 6.27

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.44

Np Likeness Score: -0.98

References

1. Nahide PD, Alba-Betancourt C, Chávez-Rivera R, Romo-Rodríguez P, Solís-Hernández M, Segura-Quezada LA, Torres-Carbajal KR, Gámez-Montaño R, Deveze-Álvarez MA, Ramírez-Morales MA, Alonso-Castro AJ, Zapata-Morales JR, Ruiz-Padilla AJ, Mendoza-Macías CL, Meza-Carmen V, Cortés-García CJ, Corrales-Escobosa AR, Núñez-Anita RE, Ortíz-Alvarado R, Chacón-García L, Solorio-Alvarado CR..  (2022)  Novel 2-aryl-4-aryloxyquinoline-based fungistatics for Mucor circinelloides. Biological evaluation of activity, QSAR and docking study.,  63  [PMID:35245665] [10.1016/j.bmcl.2022.128649]

Source

Source(1):

• Scientific Literature