2-(4-Bromo-phenyl)-8-chloro-6-methyl-quinoline-4-carboxylic acid

ID: ALA150488

Chembl Id: CHEMBL150488

Cas Number: 342018-00-2

PubChem CID: 5275528

Max Phase: Preclinical

Molecular Formula: C17H11BrClNO2

Molecular Weight: 376.64

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)c2nc(-c3ccc(Br)cc3)cc(C(=O)O)c2c1

Standard InChI:  InChI=1S/C17H11BrClNO2/c1-9-6-12-13(17(21)22)8-15(20-16(12)14(19)7-9)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,21,22)

Standard InChI Key:  DGNPBMMKWKJHTC-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: 376.64Molecular Weight (Monoisotopic): 374.9662AlogP: 5.32#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: 3.58CX Basic pKa: CX LogP: 5.71CX LogD: 2.36
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.66Np Likeness Score: -1.18

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