ID: ALA5197422

Max Phase: Preclinical

Molecular Formula: C21H12Cl2N2O3

Molecular Weight: 411.24

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(Oc2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)cc1

Standard InChI:  InChI=1S/C21H12Cl2N2O3/c22-17-10-5-13(11-18(17)23)20-12-21(16-3-1-2-4-19(16)24-20)28-15-8-6-14(7-9-15)25(26)27/h1-12H

Standard InChI Key:  UPPUHROBNHFKBF-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: 411.24

Molecular Weight (Monoisotopic): 410.0225

AlogP: 6.91

#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: 3.84

CX LogP: 6.81

CX LogD: 6.81

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.27

Np Likeness Score: -1.22

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