2-(4-Bromo-phenyl)-5,7-dichloro-quinoline-4-carboxylic acid

ID: ALA358675

Chembl Id: CHEMBL358675

PubChem CID: 5275530

Max Phase: Preclinical

Molecular Formula: C16H8BrCl2NO2

Molecular Weight: 397.06

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(-c2ccc(Br)cc2)nc2cc(Cl)cc(Cl)c12

Standard InChI:  InChI=1S/C16H8BrCl2NO2/c17-9-3-1-8(2-4-9)13-7-11(16(21)22)15-12(19)5-10(18)6-14(15)20-13/h1-7H,(H,21,22)

Standard InChI Key:  HQKJAPNOOSHIBL-UHFFFAOYSA-N

Associated Targets(Human)

EPRS1 Tchem Aminoacyl-tRNA synthetase (38 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

PRS Prolyl-tRNA synthetase (32 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 397.06Molecular Weight (Monoisotopic): 394.9115AlogP: 5.67#Rotatable Bonds: 2
Polar Surface Area: 50.19Molecular Species: ACIDHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.52CX Basic pKa: CX LogP: 5.80CX LogD: 2.43
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.61Np Likeness Score: -1.07

References

1. Yu XY, Hill JM, Yu G, Yang Y, Kluge AF, Keith D, Finn J, Gallant P, Silverman J, Lim A..  (2001)  A series of quinoline analogues as potent inhibitors of C. albicans prolyl tRNA synthetase.,  11  (4): [PMID:11229766] [10.1016/s0960-894x(00)00697-1]

Source