isothiourea-1a   Click here for help

GtoPdb Ligand ID: 2900

Synonyms: IT1a
Compound class: Synthetic organic
Comment: Available experimental ADMET data:
Cytochrome P450 inhibition CYP1A2, CYP2C9, CYP3A4, CYP2C19 (less than 5); CYP2D6 (5.2)
hERG pIC50 cellular( less than 4.7), (binding),(4.9)
hERG pIC50 cellular (less than 4.7), binding (5.1)
pKa 9.5, 7.7
LogP, LogD 3.5, -0.2
solubility (pH 1.0,pH 6.8 )g/L >5, >5
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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 378.19
XLogP 4.99
No. Lipinski's rules broken 0
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Canonical SMILES C1CCC(CC1)NC(=NC1CCCCC1)SCc1csc2=NCCn12
Isomeric SMILES C1CCC(CC1)N/C(=N/C1CCCCC1)/SCc1csc2=NCCn12
InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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Specialist databases
GPCRdb Ligand isothiourea-1a
Other databases
ChEBI CHEBI:554219
ChEMBL Ligand CHEMBL452864
GtoPdb PubChem SID 135650432
PubChem CID 11176403
Search Google for chemical match using the InChIKey ZEZPDHKACVMMCD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZEZPDHKACVMMCD
UniChem Compound Search for chemical match using the InChIKey ZEZPDHKACVMMCD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZEZPDHKACVMMCD-UHFFFAOYSA-N