ID: ALA5196984

Max Phase: Preclinical

Molecular Formula: C22H17NO2

Molecular Weight: 327.38

Representations

Canonical SMILES:  COc1ccc(-c2cc(Oc3ccccc3)c3ccccc3n2)cc1

Standard InChI:  InChI=1S/C22H17NO2/c1-24-17-13-11-16(12-14-17)21-15-22(25-18-7-3-2-4-8-18)19-9-5-6-10-20(19)23-21/h2-15H,1H3

Standard InChI Key:  IYYZGCVLZRKSIM-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: 327.38

Molecular Weight (Monoisotopic): 327.1259

AlogP: 5.70

#Rotatable Bonds: 4

Polar Surface Area: 31.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.81

CX LogP: 5.51

CX LogD: 5.51

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.48

Np Likeness Score: -0.63

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