isothiourea-1t   Click here for help

GtoPdb Ligand ID: 2899

Synonyms: IT1t
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: 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 [2] for more details
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 95.22
Molecular weight 406.22
XLogP 5.63
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC1(C)N=c2n(C1)c(cs2)CSC(=NC1CCCCC1)NC1CCCCC1
Isomeric SMILES CC1(C)N=c2n(C1)c(cs2)CS/C(=N\C1CCCCC1)/NC1CCCCC1
InChI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
InChI Key OOSUDWRRWZVFEB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-dimethyl-5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}methyl)sulfanyl]methanimidamide
Synonyms Click here for help
IT1t
Database Links Click here for help
ChEMBL Ligand CHEMBL460491
GtoPdb PubChem SID 135650433
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)