ID: ALA5183922

Max Phase: Preclinical

Molecular Formula: C21H12F2N2O3

Molecular Weight: 378.33

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(Oc2cc(-c3cc(F)cc(F)c3)nc3ccccc23)cc1

Standard InChI:  InChI=1S/C21H12F2N2O3/c22-14-9-13(10-15(23)11-14)20-12-21(18-3-1-2-4-19(18)24-20)28-17-7-5-16(6-8-17)25(26)27/h1-12H

Standard InChI Key:  HFIAIIUDTNVHPK-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: 378.33

Molecular Weight (Monoisotopic): 378.0816

AlogP: 5.88

#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: 2.86

CX LogP: 5.89

CX LogD: 5.89

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.33

Np Likeness Score: -1.17

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