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(S)-N-(2-(4-Cyanophenyl)benzo[d]oxazol-5-yl)-2-(2-hydroxyphenoxy)propanamide ID: ALA4207934
Chembl Id: CHEMBL4207934
PubChem CID: 145975474
Max Phase: Preclinical
Molecular Formula: C23H17N3O4
Molecular Weight: 399.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[C@H](Oc1ccccc1O)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1
Standard InChI: InChI=1S/C23H17N3O4/c1-14(29-21-5-3-2-4-19(21)27)22(28)25-17-10-11-20-18(12-17)26-23(30-20)16-8-6-15(13-24)7-9-16/h2-12,14,27H,1H3,(H,25,28)/t14-/m0/s1
Standard InChI Key: FPDXMBGYKQBGQY-AWEZNQCLSA-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: 399.41Molecular Weight (Monoisotopic): 399.1219AlogP: 4.48#Rotatable Bonds: 5Polar Surface Area: 108.38Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.91CX Basic pKa: 0.10CX LogP: 4.22CX LogD: 4.22Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.51Np Likeness Score: -1.51
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 ]