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

ID: ALA3219300

Chembl Id: CHEMBL3219300

PubChem CID: 90666295

Max Phase: Preclinical

Molecular Formula: C13H15BrClN3O2

Molecular Weight: 324.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.N[C@@H](Cc1c[nH]cn1)C(=O)COc1ccc(Br)cc1

Standard InChI:  InChI=1S/C13H14BrN3O2.ClH/c14-9-1-3-11(4-2-9)19-7-13(18)12(15)5-10-6-16-8-17-10;/h1-4,6,8,12H,5,7,15H2,(H,16,17);1H/t12-;/m0./s1

Standard InChI Key:  UFQLMXPBSLSQKC-YDALLXLXSA-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: 324.18

Molecular Weight (Monoisotopic): 323.0269

AlogP: 1.69

#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: 1.60

CX LogD: 1.34

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

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