DR-4004   Click here for help

GtoPdb Ligand ID: 8431

Synonyms: compound 7 [PMID 10052959]
Compound class: Synthetic organic
Comment: DR-4004 is a selective antagonist of the serotonin 5-HT7 receptor [2].
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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 32.34
Molecular weight 386.24
XLogP 4.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1Nc2c3C1(CCCCN1CCC(=CC1)c1ccccc1)CCCc3ccc2
Isomeric SMILES O=C1Nc2c3C1(CCCCN1CCC(=CC1)c1ccccc1)CCCc3ccc2
InChI InChI=1S/C26H30N2O/c29-25-26(16-7-11-22-10-6-12-23(27-25)24(22)26)15-4-5-17-28-18-13-21(14-19-28)20-8-2-1-3-9-20/h1-3,6,8-10,12-13H,4-5,7,11,14-19H2,(H,27,29)
InChI Key JBQOYPLKTTXLSQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
Synonyms Click here for help
compound 7 [PMID 10052959]
Database Links Click here for help
ChEMBL Ligand CHEMBL69257
GtoPdb PubChem SID 252166641
PubChem CID 9843179
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