General
Preferred name
isothiourea-1t
Synonyms
IT1t ()
IT1t dihydrochloride ()
IT1t (dihydrochloride) ()
IT1t (hydrochloride) ()
P&D ID
PD048861
CAS
1092776-63-0
864677-55-4
Tags
available
drug candidate
Drug indication
Discovery agent
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION
Potent CXCR4 antagonist.
Available experimental ADMET data:
see for more details (GtoPdb)
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 for more details (GtoPdb)
DESCRIPTION
Potent CXCR4 antagonist
(Tocriscreen Plus)
DESCRIPTION
Selective HCA1 agonist
(Tocris Bioactive Compound Library)
DESCRIPTION
IT1t is a selective CXCR4 antagonist with IC50 value of 1.1 nM in calcium mobilization assays.It may be potential useful as anti-HIV agent.
(BOC Sciences Bioactive Compounds)
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Cell lines
0
Organisms
1
Compound Sets
10
BOC Sciences Bioactive Compounds
Cayman Chemical Bioactives
CZ-OPENSCREEN Bioactive Library
Drug Repurposing Hub
DrugMAP
EU-OPENSCREEN Bioactive Compound Library
Guide to Pharmacology
MedChem Express Bioactive Compound Library
Tocris Bioactive Compound Library
Tocriscreen Plus
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
26
Molecular Weight
406.22
Hydrogen Bond Acceptors
5
Hydrogen Bond Donors
1
Rotatable Bonds
4
Ring Count
4
Aromatic Ring Count
0
cLogP
5.37
TPSA
39.99
Fraction CSP3
0.81
Chiral centers
0.0
Largest ring
6.0
QED
0.5
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Target Type
7-TM Receptors
Target
CXCR
HIV
CXCR4
Pathway
GPCR/G protein
Immunology/Inflammation
Anti-infection
Primary Target
Chemokine CXC Receptors
MOA
Antagonist
CC chemokine receptor antagonist
Solubility
Soluble in DMSO
Source data
