(3S)-3-Amino-1-hydroxy-4-(1H-imidazol-4-yl)butan-2-one dihydrochloride

ID: ALA3219295

Chembl Id: CHEMBL3219295

PubChem CID: 90666286

Max Phase: Preclinical

Molecular Formula: C7H12ClN3O2

Molecular Weight: 169.18

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C7H11N3O2.ClH/c8-6(7(12)3-11)1-5-2-9-4-10-5;/h2,4,6,11H,1,3,8H2,(H,9,10);1H/t6-;/m0./s1

Standard InChI Key:  WKWUFWFHCLMPRQ-RGMNGODLSA-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: 169.18

Molecular Weight (Monoisotopic): 169.0851

AlogP: -1.16

#Rotatable Bonds: 4

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: 13.02

CX Basic pKa: 7.23

CX LogP: -1.50

CX LogD: -1.72

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.53

Np Likeness Score: 0.54

References

1. Turtaut F, Ouahrani-Bettache S, Montero J, Kohler S, Winum J.  (2011)  Synthesis and biological evaluation of a new class of anti-brucella compounds targeting histidinol dehydrogenase: -O-arylketones and -S-arylketones derived from histidine,  2  (10): [10.1039/C1MD00146A]

Source

Source(1):

• Scientific Literature