isothiourea-1t

Ligand id: 2899

Name: isothiourea-1t

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

IUPAC Name

6-dimethyl-5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}methyl)sulfanyl]methanimidamide

Synonyms
IT1t

Synonyms

IT1t

Database Links
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)

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