ID: ALA5176401

Max Phase: Preclinical

Molecular Formula: C18H17NO3

Molecular Weight: 295.34

Representations

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

Standard InChI:  InChI=1S/C18H17NO3/c1-20-16-9-8-12(10-18(16)22-3)15-11-17(21-2)13-6-4-5-7-14(13)19-15/h4-11H,1-3H3

Standard InChI Key:  CILVMXUUPRVUHI-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: 295.34

Molecular Weight (Monoisotopic): 295.1208

AlogP: 3.93

#Rotatable Bonds: 4

Polar Surface Area: 40.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.30

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -0.45

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