A-317920   Click here for help

GtoPdb Ligand ID: 1216

Synonyms: A 317920 | A317920
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 12
Topological polar surface area 92.09
Molecular weight 453.23
XLogP 1.78
No. Lipinski's rules broken 0
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Canonical SMILES O=C(C(NC(=O)c1ccco1)C)N1CCN(CC1)CCCOc1ccc(cc1)C(=O)C1CC1
Isomeric SMILES O=C([C@H](NC(=O)c1ccco1)C)N1CCN(CC1)CCCOc1ccc(cc1)C(=O)C1CC1
InChI InChI=1S/C25H31N3O5/c1-18(26-24(30)22-4-2-16-33-22)25(31)28-14-12-27(13-15-28)11-3-17-32-21-9-7-20(8-10-21)23(29)19-5-6-19/h2,4,7-10,16,18-19H,3,5-6,11-15,17H2,1H3,(H,26,30)/t18-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
A 317920 | A317920
Database Links Click here for help
Specialist databases
GPCRdb Ligand A-317920
Other databases
BindingDB Ligand 50158601
CAS Registry No. 360551-59-3 (source: Scifinder)
ChEMBL Ligand CHEMBL361355
GtoPdb PubChem SID 135649872
PubChem CID 10389213
Search Google for chemical match using the InChIKey RTRADBQSZJIRMT-GOSISDBHSA-N
Search Google for chemicals with the same backbone RTRADBQSZJIRMT
UniChem Compound Search for chemical match using the InChIKey RTRADBQSZJIRMT-GOSISDBHSA-N
UniChem Connectivity Search for chemical match using the InChIKey RTRADBQSZJIRMT-GOSISDBHSA-N