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

ID: ALA543104

Chembl Id: CHEMBL543104

PubChem CID: 45260604

Max Phase: Preclinical

Molecular Formula: C12H15Cl2N3O

Molecular Weight: 215.26

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)c1ccccc1

Standard InChI:  InChI=1S/C12H13N3O.2ClH/c13-11(6-10-7-14-8-15-10)12(16)9-4-2-1-3-5-9;;/h1-5,7-8,11H,6,13H2,(H,14,15);2*1H/t11-;;/m0../s1

Standard InChI Key:  OGUMZKABRZGZSV-IDMXKUIJSA-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: 215.26Molecular Weight (Monoisotopic): 215.1059AlogP: 1.16#Rotatable Bonds: 4
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: 7.39CX LogP: 0.74CX LogD: 0.44
Aromatic Rings: 2Heavy Atoms: 16QED Weighted: 0.75Np Likeness Score: -0.18

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