ID: ALA5178259

Max Phase: Preclinical

Molecular Formula: C23H19NO3

Molecular Weight: 357.41

Representations

Canonical SMILES:  COc1ccc(-c2cc(Oc3ccccc3)c3ccccc3n2)cc1OC

Standard InChI:  InChI=1S/C23H19NO3/c1-25-21-13-12-16(14-23(21)26-2)20-15-22(27-17-8-4-3-5-9-17)18-10-6-7-11-19(18)24-20/h3-15H,1-2H3

Standard InChI Key:  ZFBUHRNPDNLQNP-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: 357.41

Molecular Weight (Monoisotopic): 357.1365

AlogP: 5.71

#Rotatable Bonds: 5

Polar Surface Area: 40.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.73

CX LogP: 5.35

CX LogD: 5.35

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.46

Np Likeness Score: -0.52

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