israpafant   Click here for help

GtoPdb Ligand ID: 1857

Synonyms: Y 24180 | Y-24180
Compound class: Synthetic organic
Comment: The INN-assigned compound israpafant is a racemic mixture of two enantiomers. The structure shown here does not specify stereochemistry and represents the mixture.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 70.79
Molecular weight 488.18
XLogP 9.17
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(Cc1ccc(cc1)CCc1sc2c(c1)C(=NC(c1n2c(C)nn1)C)c1ccccc1Cl)C
Isomeric SMILES CC(Cc1ccc(cc1)CCc1sc2c(c1)C(=NC(c1n2c(C)nn1)C)c1ccccc1Cl)C
InChI InChI=1S/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3
InChI Key RMSWMRJVUJSDGN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
7-(2-chlorophenyl)-9,13-dimethyl-4-{2-[4-(2-methylpropyl)phenyl]ethyl}-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaene
International Nonproprietary Names Click here for help
INN number INN
7537 israpafant
Synonyms Click here for help
Y 24180 | Y-24180
Database Links Click here for help
CAS Registry No. 117279-73-9 (source: Scifinder)
ChEMBL Ligand CHEMBL2107428
GtoPdb PubChem SID 135651337
PubChem CID 119175
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