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(E)-2-Chloro-5-(3-(2-(3-(1-(hydroxyimino)ethyl)phenyl)propan-2-yl)ureido)benzamide ID: ALA2178617
Chembl Id: CHEMBL2178617
PubChem CID: 71460873
Max Phase: Preclinical
Molecular Formula: C19H21ClN4O3
Molecular Weight: 388.86
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1
Standard InChI: InChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+
Standard InChI Key: NRJRCKIOCQMNMC-BHGWPJFGSA-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: 388.86Molecular Weight (Monoisotopic): 388.1302AlogP: 3.69#Rotatable Bonds: 5Polar Surface Area: 116.81Molecular Species: NEUTRALHBA: 4HBD: 4#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.81CX Basic pKa: 2.38CX LogP: 2.54CX LogD: 2.40Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.36Np Likeness Score: -1.69
References 1. Gorla SK, Kavitha M, Zhang M, Liu X, Sharling L, Gollapalli DR, Striepen B, Hedstrom L, Cuny GD.. (2012) Selective and potent urea inhibitors of cryptosporidium parvum inosine 5'-monophosphate dehydrogenase., 55 (17): [PMID:22950983 ] [10.1021/jm3007917 ] 2. 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 ]