osanetant   

GtoPdb Ligand ID: 2110

Synonyms: SB-236984 | SR 142,806 | SR 142801 | SR-142,801 | SR-142801 | SR-142806 | SR142801
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 43.86
Molecular weight 605.26
XLogP 7.05
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(N1CCCC(C1)(CCCN1CCC(CC1)(c1ccccc1)N(C(=O)C)C)c1ccc(c(c1)Cl)Cl)c1ccccc1
Isomeric SMILES O=C(N1CCC[C@](C1)(CCCN1CCC(CC1)(c1ccccc1)N(C(=O)C)C)c1ccc(c(c1)Cl)Cl)c1ccccc1
InChI InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1
InChI Key DZOJBGLFWINFBF-UMSFTDKQSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[1-[3-[(3R)-1-(benzoyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-N-methylacetamide
International Nonproprietary Names
INN number INN
7460 osanetant
Synonyms
SB-236984 | SR 142,806 | SR 142801 | SR-142,801 | SR-142801 | SR-142806 | SR142801
Database Links
BindingDB Ligand 50291261
CAS Registry No. 160492-56-8 (source: Scifinder)
ChEMBL Ligand CHEMBL346178
GtoPdb PubChem SID 135650780
PubChem CID 219077
Search Google for chemical match using the InChIKey DZOJBGLFWINFBF-UMSFTDKQSA-N
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Search UniChem for chemical match using the InChIKey DZOJBGLFWINFBF-UMSFTDKQSA-N
Search UniChem for chemicals with the same backbone DZOJBGLFWINFBF
Wikipedia Osanetant