ID: ALA5271301

Max Phase: Preclinical

Molecular Formula: C15H11ClN2O3S

Molecular Weight: 334.78

Representations

Canonical SMILES:  O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(O)c2ncccc12

Standard InChI:  InChI=1S/C15H11ClN2O3S/c16-10-3-5-11(6-4-10)18-22(20,21)14-8-7-13(19)15-12(14)2-1-9-17-15/h1-9,18-19H

Standard InChI Key:  ROHAVZBFQQNXEN-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: 334.78

Molecular Weight (Monoisotopic): 334.0179

AlogP: 3.39

#Rotatable Bonds: 3

Polar Surface Area: 79.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.54

CX Basic pKa: 2.23

CX LogP: 2.92

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -1.51

References

1. Joaquim AR, Gionbelli MP, Gosmann G, Fuentefria AM, Lopes MS, Fernandes de Andrade S..  (2021)  Novel Antimicrobial 8-Hydroxyquinoline-Based Agents: Current Development, Structure-Activity Relationships, and Perspectives.,  64  (22.0): [PMID:34779640] [10.1021/acs.jmedchem.1c01318]

Source

Source(1):

• Scientific Literature