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(S)-2-amino-1-(1H-imidazol-4-yl)-6-phenylhexan-3-one dihydrochloride ID: ALA552617
Chembl Id: CHEMBL552617
PubChem CID: 45260665
Max Phase: Preclinical
Molecular Formula: C15H21Cl2N3O
Molecular Weight: 257.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CCCc1ccccc1
Standard InChI: InChI=1S/C15H19N3O.2ClH/c16-14(9-13-10-17-11-18-13)15(19)8-4-7-12-5-2-1-3-6-12;;/h1-3,5-6,10-11,14H,4,7-9,16H2,(H,17,18);2*1H/t14-;;/m0../s1
Standard InChI Key: MVSZKNBVSXBOIP-UTLKBRERSA-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: 257.34Molecular Weight (Monoisotopic): 257.1528AlogP: 1.87#Rotatable Bonds: 7Polar 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: 7.55CX LogP: 2.04CX LogD: 1.65Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.80Np Likeness Score: 0.01
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 ]