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

ID: ALA553218

Chembl Id: CHEMBL553218

PubChem CID: 45264524

Max Phase: Preclinical

Molecular Formula: C13H17Cl2N3O2

Molecular Weight: 245.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1cccc(O)c1

Standard InChI:  InChI=1S/C13H15N3O2.2ClH/c14-12(6-10-7-15-8-16-10)13(18)5-9-2-1-3-11(17)4-9;;/h1-4,7-8,12,17H,5-6,14H2,(H,15,16);2*1H/t12-;;/m0../s1

Standard InChI Key:  OWSTVHONZSUXKL-LTCKWSDVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 245.28

Molecular Weight (Monoisotopic): 245.1164

AlogP: 0.80

#Rotatable Bonds: 5

Polar Surface Area: 92.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.45

CX Basic pKa: 7.53

CX LogP: 0.71

CX LogD: 0.46

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: 0.15

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]

Source

Source(1):

• Scientific Literature