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(S)-2-(2,3-Difluorophenoxy)-N-(2-(6-methoxypyridin-3-yl)benzo-[d]oxazol-5-yl)propanamide ID: ALA4203197
Chembl Id: CHEMBL4203197
PubChem CID: 145975055
Max Phase: Preclinical
Molecular Formula: C22H17F2N3O4
Molecular Weight: 425.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4cccc(F)c4F)ccc3o2)cn1
Standard InChI: InChI=1S/C22H17F2N3O4/c1-12(30-18-5-3-4-15(23)20(18)24)21(28)26-14-7-8-17-16(10-14)27-22(31-17)13-6-9-19(29-2)25-11-13/h3-12H,1-2H3,(H,26,28)/t12-/m0/s1
Standard InChI Key: DYWDDZVJIZPXJJ-LBPRGKRZSA-N
Associated Targets(Human) 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: 425.39Molecular Weight (Monoisotopic): 425.1187AlogP: 4.58#Rotatable Bonds: 6Polar Surface Area: 86.48Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.37CX Basic pKa: 2.47CX LogP: 4.17CX LogD: 4.17Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.49Np Likeness Score: -2.12
References 1. Chacko S, Boshoff HIM, Singh V, Ferraris DM, Gollapalli DR, Zhang M, Lawson AP, Pepi MJ, Joachimiak A, Rizzi M, Mizrahi V, Cuny GD, Hedstrom L.. (2018) Expanding Benzoxazole-Based Inosine 5'-Monophosphate Dehydrogenase (IMPDH) Inhibitor Structure-Activity As Potential Antituberculosis Agents., 61 (11): [PMID:29746130 ] [10.1021/acs.jmedchem.7b01839 ]