3-((4-Chlorophenyl)thio)-2-hydroxyquinoline-4-carboxylic acid

ID: ALA3627827

Chembl Id: CHEMBL3627827

PubChem CID: 90645721

Max Phase: Preclinical

Molecular Formula: C16H10ClNO3S

Molecular Weight: 331.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1c(Sc2ccc(Cl)cc2)c(O)nc2ccccc12

Standard InChI:  InChI=1S/C16H10ClNO3S/c17-9-5-7-10(8-6-9)22-14-13(16(20)21)11-3-1-2-4-12(11)18-15(14)19/h1-8H,(H,18,19)(H,20,21)

Standard InChI Key:  CLASNDUGDDUNQY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3627827

   3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 331.78

Molecular Weight (Monoisotopic): 331.0070

AlogP: 4.44

#Rotatable Bonds: 3

Polar Surface Area: 70.42

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.46

CX Basic pKa:

CX LogP: 4.87

CX LogD: 1.48

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -0.91

References

1. Chen TC, Wu CL, Lee CC, Chen CL, Yu DS, Huang HS..  (2015)  Structure-based hybridization, synthesis and biological evaluation of novel tetracyclic heterocyclic azathioxanthone analogues as potential antitumor agents.,  103  [PMID:25799376] [10.1016/j.ejmech.2014.09.050]

Source

Source(1):

• Scientific Literature