ID: ALA5197894

Max Phase: Preclinical

Molecular Formula: C22H16N2O3

Molecular Weight: 356.38

Representations

Canonical SMILES:  Cc1cccc(-c2cc(Oc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)c1

Standard InChI:  InChI=1S/C22H16N2O3/c1-15-5-4-6-16(13-15)21-14-22(19-7-2-3-8-20(19)23-21)27-18-11-9-17(10-12-18)24(25)26/h2-14H,1H3

Standard InChI Key:  AYRXDUKYWVYZMW-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: 356.38

Molecular Weight (Monoisotopic): 356.1161

AlogP: 5.91

#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: 4.69

CX LogP: 6.12

CX LogD: 6.12

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.34

Np Likeness Score: -1.19

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