ID: ALA5188637

Max Phase: Preclinical

Molecular Formula: C22H15NO3

Molecular Weight: 341.37

Representations

Canonical SMILES:  c1ccc(Oc2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1

Standard InChI:  InChI=1S/C22H15NO3/c1-2-6-16(7-3-1)26-21-13-19(23-18-9-5-4-8-17(18)21)15-10-11-20-22(12-15)25-14-24-20/h1-13H,14H2

Standard InChI Key:  GZBPNYSDVIHIHQ-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: 341.37

Molecular Weight (Monoisotopic): 341.1052

AlogP: 5.42

#Rotatable Bonds: 3

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: 4.71

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -0.46

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