(3S)-3-Amino-1-(2,3,4,5,6-pentafluorophenylthio)-4-(1H-imidazol-4-yl)butan-2-one dihydrochloride

ID: ALA3219294

Chembl Id: CHEMBL3219294

PubChem CID: 90666284

Max Phase: Preclinical

Molecular Formula: C13H11ClF5N3OS

Molecular Weight: 351.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CSc1c(F)c(F)c(F)c(F)c1F

Standard InChI:  InChI=1S/C13H10F5N3OS.ClH/c14-8-9(15)11(17)13(12(18)10(8)16)23-3-7(22)6(19)1-5-2-20-4-21-5;/h2,4,6H,1,3,19H2,(H,20,21);1H/t6-;/m0./s1

Standard InChI Key:  ZTWRPABDXWGSPF-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: 351.30

Molecular Weight (Monoisotopic): 351.0465

AlogP: 2.34

#Rotatable Bonds: 6

Polar Surface Area: 71.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.08

CX Basic pKa: 7.52

CX LogP: 2.02

CX LogD: 1.65

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.36

Np Likeness Score: -0.57

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