ID: ALA5209269

Max Phase: Preclinical

Molecular Formula: C21H13ClN2O3

Molecular Weight: 376.80

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(Oc2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1

Standard InChI:  InChI=1S/C21H13ClN2O3/c22-15-7-5-14(6-8-15)20-13-21(18-3-1-2-4-19(18)23-20)27-17-11-9-16(10-12-17)24(25)26/h1-13H

Standard InChI Key:  VEJULHUQVRBLIC-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: 376.80

Molecular Weight (Monoisotopic): 376.0615

AlogP: 6.26

#Rotatable Bonds: 4

Polar Surface Area: 65.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.69

CX LogP: 6.21

CX LogD: 6.21

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.31

Np Likeness Score: -1.18

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