ID: ALA5203555

Max Phase: Preclinical

Molecular Formula: C15H9F2N

Molecular Weight: 241.24

Representations

Canonical SMILES:  Fc1cc(F)cc(-c2ccc3ccccc3n2)c1

Standard InChI:  InChI=1S/C15H9F2N/c16-12-7-11(8-13(17)9-12)15-6-5-10-3-1-2-4-14(10)18-15/h1-9H

Standard InChI Key:  CAYKHZLWCZTFQP-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: 241.24

Molecular Weight (Monoisotopic): 241.0703

AlogP: 4.18

#Rotatable Bonds: 1

Polar Surface Area: 12.89

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.94

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.62

Np Likeness Score: -1.24

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