ID: ALA5192497

Max Phase: Preclinical

Molecular Formula: C21H13Cl2NO

Molecular Weight: 366.25

Representations

Canonical SMILES:  Clc1ccc(-c2cc(Oc3ccccc3)c3ccccc3n2)cc1Cl

Standard InChI:  InChI=1S/C21H13Cl2NO/c22-17-11-10-14(12-18(17)23)20-13-21(25-15-6-2-1-3-7-15)16-8-4-5-9-19(16)24-20/h1-13H

Standard InChI Key:  YKRHTOIHIUKZNJ-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: 366.25

Molecular Weight (Monoisotopic): 365.0374

AlogP: 7.00

#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: 3.85

CX LogP: 6.87

CX LogD: 6.87

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.39

Np Likeness Score: -0.95

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