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
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2D Structure
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Physico-chemical Properties
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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
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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)
Immunopharmacology Comments
Isothiourea-1t is a potent CXCR4 antagonist that can be used experimentally.