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

ID: ALA3219297

Chembl Id: CHEMBL3219297

PubChem CID: 90666289

Max Phase: Preclinical

Molecular Formula: C14H18ClN3O2

Molecular Weight: 259.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(OCC(=O)[C@@H](N)Cc2c[nH]cn2)cc1.Cl

Standard InChI:  InChI=1S/C14H17N3O2.ClH/c1-10-2-4-12(5-3-10)19-8-14(18)13(15)6-11-7-16-9-17-11;/h2-5,7,9,13H,6,8,15H2,1H3,(H,16,17);1H/t13-;/m0./s1

Standard InChI Key:  WCFMJJQOXKSEAS-ZOWNYOTGSA-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: 259.31

Molecular Weight (Monoisotopic): 259.1321

AlogP: 1.24

#Rotatable Bonds: 6

Polar Surface Area: 81.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.09

CX Basic pKa: 7.31

CX LogP: 1.35

CX LogD: 1.09

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.82

Np Likeness Score: -0.53

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