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3-amino-4-(1H-imidazol-4-yl)butan-2-one dihydrochloride ID: ALA542144
Chembl Id: CHEMBL542144
PubChem CID: 45260587
Max Phase: Preclinical
Molecular Formula: C7H13Cl2N3O
Molecular Weight: 153.18
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)C(N)Cc1c[nH]cn1.Cl.Cl
Standard InChI: InChI=1S/C7H11N3O.2ClH/c1-5(11)7(8)2-6-3-9-4-10-6;;/h3-4,7H,2,8H2,1H3,(H,9,10);2*1H
Standard InChI Key: KEPBVLGVWNFSJG-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: 153.18Molecular Weight (Monoisotopic): 153.0902AlogP: -0.13#Rotatable Bonds: 3Polar Surface Area: 71.77Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.09CX Basic pKa: 7.56CX LogP: -0.68CX LogD: -1.07Aromatic Rings: 1Heavy Atoms: 11QED Weighted: 0.63Np Likeness Score: 0.19
References 1. Dancer JE, Ford MJ, Hamilton K, Kilkelly M, Lindell SD, O'Mahony MJ, Saville-Stones EA. (1996) Synthesis of potent inhibitors of histidinol dehydrogenase, 6 (17): [10.1016/0960-894X(96)00384-8 ]