ID: ALA5180238

Max Phase: Preclinical

Molecular Formula: C22H13ClF3NO

Molecular Weight: 399.80

Representations

Canonical SMILES:  FC(F)(F)c1ccc(Oc2cc(-c3cccc(Cl)c3)nc3ccccc23)cc1

Standard InChI:  InChI=1S/C22H13ClF3NO/c23-16-5-3-4-14(12-16)20-13-21(18-6-1-2-7-19(18)27-20)28-17-10-8-15(9-11-17)22(24,25)26/h1-13H

Standard InChI Key:  KAWMFDRCMJGBDH-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: 399.80

Molecular Weight (Monoisotopic): 399.0638

AlogP: 7.37

#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: 7.15

CX LogD: 7.15

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.36

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