(S)-2-amino-1-(1H-imidazol-4-yl)-5-phenylpentan-3-one dihydrochloride

ID: ALA539522

Chembl Id: CHEMBL539522

PubChem CID: 45264566

Max Phase: Preclinical

Molecular Formula: C14H19Cl2N3O

Molecular Weight: 243.31

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CCc1ccccc1

Standard InChI:  InChI=1S/C14H17N3O.2ClH/c15-13(8-12-9-16-10-17-12)14(18)7-6-11-4-2-1-3-5-11;;/h1-5,9-10,13H,6-8,15H2,(H,16,17);2*1H/t13-;;/m0../s1

Standard InChI Key:  OUBRQMOPGVTDJD-GXKRWWSZSA-N

Associated Targets(non-human)

hisD Histidinol dehydrogenase (9 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 243.31Molecular Weight (Monoisotopic): 243.1372AlogP: 1.48#Rotatable Bonds: 6
Polar 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: 1.60CX LogD: 1.21
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.81Np Likeness Score: 0.09

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,  (17): [10.1016/0960-894X(96)00384-8]

Source