isothiourea-1t

Ligand id: 2899

Name: isothiourea-1t

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 406.22
XLogP 5.99
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
6-dimethyl-5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}methyl)sulfanyl]methanimidamide
Synonyms
IT1t
Database Links
ChEMBL Ligand CHEMBL460491
PubChem CID 25147749
RCSB PDB Ligand ITD
Search Google for chemical match using the InChIKey OOSUDWRRWZVFEB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OOSUDWRRWZVFEB
Search UniChem for chemical match using the InChIKey OOSUDWRRWZVFEB-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OOSUDWRRWZVFEB
SynPHARM 6612 (in complex with CXCR4)
6614 (in complex with CXCR4)
Comments
Potent CXCR4 antagonist

Available experimental ADMET data:
Cytochrome P450 inhibition CYP1A2, CYP2C9, CYP3A4 (less than 5); CYP2C19 (5.3);CYP2D6 (6.4)
hERG pIC50 cellular (less than 4.7), binding (4.9)
hERG pIC50 cellular (less than 4.7), binding (4.9)
pKa 9.6, 8.0
LogP, LogD 4.5, 1.2
solubility (pH 1.0,pH 6.8 )g/L >5, >5
see [1] for more details