(S)-3-amino-1-(3,4-dibromophenyl)-4-(1H-imidazol-4-yl)butan-2-one dihydrochloride

ID: ALA555499

Chembl Id: CHEMBL555499

PubChem CID: 44307509

Max Phase: Preclinical

Molecular Formula: C13H15Br2Cl2N3O

Molecular Weight: 387.07

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Br)c(Br)c1

Standard InChI:  InChI=1S/C13H13Br2N3O.2ClH/c14-10-2-1-8(3-11(10)15)4-13(19)12(16)5-9-6-17-7-18-9;;/h1-3,6-7,12H,4-5,16H2,(H,17,18);2*1H/t12-;;/m0../s1

Standard InChI Key:  JUJRRJCCROPYBT-LTCKWSDVSA-N

Associated Targets(non-human)

HDH Histidinol dehydrogenase (18 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: 387.07Molecular Weight (Monoisotopic): 384.9425AlogP: 2.62#Rotatable Bonds: 5
Polar Surface Area: 71.77Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 13.08CX Basic pKa: 7.54CX LogP: 2.69CX LogD: 2.31
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.83Np 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