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5-Chloro-2-{[5-oxo-2-(3-trifluoromethoxy-phenyl)-oxazol-(4E)-ylidenemethyl]-amino}-benzoic acid ID: ALA133577
Chembl Id: CHEMBL133577
PubChem CID: 135921152
Max Phase: Preclinical
Molecular Formula: C18H10ClF3N2O5
Molecular Weight: 426.73
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1cc(Cl)ccc1/N=C/c1nc(-c2cccc(OC(F)(F)F)c2)oc1O
Standard InChI: InChI=1S/C18H10ClF3N2O5/c19-10-4-5-13(12(7-10)16(25)26)23-8-14-17(27)28-15(24-14)9-2-1-3-11(6-9)29-18(20,21)22/h1-8,27H,(H,25,26)/b23-8+
Standard InChI Key: DXHOEHWTSQHKKV-LIMNOBDPSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 426.73Molecular Weight (Monoisotopic): 426.0230AlogP: 5.05#Rotatable Bonds: 5Polar Surface Area: 105.15Molecular Species: ACIDHBA: 6HBD: 2#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 3.75CX Basic pKa: ┄CX LogP: 5.97CX LogD: 0.87Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.55Np Likeness Score: -1.14
References 1. Gilbert AM, Kirisits M, Toy P, Nunn DS, Failli A, Dushin EG, Novikova E, Petersen PJ, Joseph-McCarthy D, McFadyen I, Fritz CC.. (2004) Anthranilate 4H-oxazol-5-ones: novel small molecule antibacterial acyl carrier protein synthase (AcpS) inhibitors., 14 (1): [PMID:14684293 ] [10.1016/j.bmcl.2003.10.032 ]