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(S)-2-(2,3-Difluorophenoxy)-N-(2-(pyridin-4-yl)benzo[d]oxazol-5-yl)propanamide ID: ALA4209137
Chembl Id: CHEMBL4209137
PubChem CID: 145964258
Max Phase: Preclinical
Molecular Formula: C21H15F2N3O3
Molecular Weight: 395.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[C@H](Oc1cccc(F)c1F)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
Standard InChI: InChI=1S/C21H15F2N3O3/c1-12(28-18-4-2-3-15(22)19(18)23)20(27)25-14-5-6-17-16(11-14)26-21(29-17)13-7-9-24-10-8-13/h2-12H,1H3,(H,25,27)/t12-/m0/s1
Standard InChI Key: SUIPFGCLNNWIOP-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: 395.37Molecular Weight (Monoisotopic): 395.1081AlogP: 4.57#Rotatable Bonds: 5Polar Surface Area: 77.25Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.37CX Basic pKa: 2.83CX LogP: 3.74CX LogD: 3.74Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.54Np Likeness Score: -1.99
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 ]