JNJ-18038683   Click here for help

GtoPdb Ligand ID: 8432

Synonyms: JNJ 18038683
Compound class: Synthetic organic
Comment: JNJ-18038683 is a 1:1 mixture of PubChem CID 11151899 and citric acid (2-hydroxypropane-1,2,3-tricarboxylic acid, PubChem CID 311) [1]. We only show the structure for the former moeity which is a selective serotonin 5-HT7 receptor antagonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 29.85
Molecular weight 337.13
XLogP 4.54
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)c1nn(c2c1CCNCC2)Cc1ccccc1
Isomeric SMILES Clc1ccc(cc1)c1nn(c2c1CCNCC2)Cc1ccccc1
InChI InChI=1S/C20H20ClN3/c21-17-8-6-16(7-9-17)20-18-10-12-22-13-11-19(18)24(23-20)14-15-4-2-1-3-5-15/h1-9,22H,10-14H2
InChI Key UKJPMZGILXATGT-UHFFFAOYSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
3-(4-chlorophenyl)-1-(phenylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-d]azepine
Synonyms Click here for help
JNJ 18038683
Database Links Click here for help
GtoPdb PubChem SID 252166642
PubChem CID 11151899
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