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2-(2-chloro-3-nitrophenoxy)-N-(2-(pyridin-4-yl)benzo[d]oxazol-5-yl)propanamide ID: ALA3329564
Chembl Id: CHEMBL3329564
PubChem CID: 73296789
Max Phase: Preclinical
Molecular Formula: C21H15ClN4O5
Molecular Weight: 438.83
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(Oc1cccc([N+](=O)[O-])c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
Standard InChI: InChI=1S/C21H15ClN4O5/c1-12(30-18-4-2-3-16(19(18)22)26(28)29)20(27)24-14-5-6-17-15(11-14)25-21(31-17)13-7-9-23-10-8-13/h2-12H,1H3,(H,24,27)
Standard InChI Key: PWBTYBHLXLDUDX-UHFFFAOYSA-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: 438.83Molecular Weight (Monoisotopic): 438.0731AlogP: 4.86#Rotatable Bonds: 6Polar Surface Area: 120.39Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.38CX Basic pKa: 2.83CX LogP: 3.99CX LogD: 3.99Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.34Np Likeness Score: -1.88
References 1. Mandapati K, Gorla SK, House AL, McKenney ES, Zhang M, Rao SN, Gollapalli DR, Mann BJ, Goldberg JB, Cuny GD, Glomski IJ, Hedstrom L.. (2014) Repurposing cryptosporidium inosine 5'-monophosphate dehydrogenase inhibitors as potential antibacterial agents., 5 (8): [PMID:25147601 ] [10.1021/ml500203p ]