isothiourea-1a

Ligand id: 2900

Name: isothiourea-1a

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 90.59
Molecular weight 378.19
XLogP 5.36
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N,N'-dicyclohexyl({5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}sulfanyl)methanimidamide
Synonyms
IT1a
Database Links
ChEBI CHEBI:554219
ChEMBL Ligand CHEMBL452864
PubChem CID 11176403
Search Google for chemical match using the InChIKey ZEZPDHKACVMMCD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZEZPDHKACVMMCD
Search UniChem for chemical match using the InChIKey ZEZPDHKACVMMCD-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZEZPDHKACVMMCD
Comments
Available experimental ADMET data:
Cytochrome P450 inhibition CYP1A2, CYP2C9, CYP3A4, CYP2C19 (less than 5); CYP2D6 (5.2)
hERG pIC50 cellular( less than 4.7), (binding),(4.9)
hERG pIC50 cellular (less than 4.7), binding (5.1)
pKa 9.5, 7.7
LogP, LogD 3.5, -0.2
solubility (pH 1.0,pH 6.8 )g/L >5, >5
see [1] for more details