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(S)-2-(2-Cyanophenoxy)-N-(2-(pyridin-4-yl)benzo[d]oxazol-5-yl)-propanamide ID: ALA4215758
Chembl Id: CHEMBL4215758
PubChem CID: 145973482
Max Phase: Preclinical
Molecular Formula: C22H16N4O3
Molecular Weight: 384.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[C@H](Oc1ccccc1C#N)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
Standard InChI: InChI=1S/C22H16N4O3/c1-14(28-19-5-3-2-4-16(19)13-23)21(27)25-17-6-7-20-18(12-17)26-22(29-20)15-8-10-24-11-9-15/h2-12,14H,1H3,(H,25,27)/t14-/m0/s1
Standard InChI Key: CEKUPWBAYYTRDS-AWEZNQCLSA-N
Associated Targets(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: 384.40Molecular Weight (Monoisotopic): 384.1222AlogP: 4.17#Rotatable Bonds: 5Polar Surface Area: 101.04Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.38CX Basic pKa: 2.83CX LogP: 3.31CX LogD: 3.31Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.55Np Likeness Score: -1.98
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 ]