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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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
Specialist databases
GPCRdb Ligand israpafant
Other databases
CAS Registry No. 117279-73-9 (source: Scifinder)
ChEMBL Ligand CHEMBL2107428
GtoPdb PubChem SID 135651337
PubChem CID 119175
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UniChem Compound Search for chemical match using the InChIKey RMSWMRJVUJSDGN-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey RMSWMRJVUJSDGN-UHFFFAOYSA-N