BW373U86   Click here for help

GtoPdb Ligand ID: 9002

Synonyms: BW 373U86 | BW-373U86 | SNC-86
Compound class: Synthetic organic
Comment: BW373U86 is a potent and selective nonpeptidic δ opioid receptor agonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 47.02
Molecular weight 435.29
XLogP 4.51
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CCN1CC(C)N(CC1C)C(c1cccc(c1)O)c1ccc(cc1)C(=O)N(CC)CC
Isomeric SMILES C=CCN1C[C@H](C)N(C[C@H]1C)[C@@H](c1cccc(c1)O)c1ccc(cc1)C(=O)N(CC)CC
InChI InChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3/t20-,21+,26-/m1/s1
InChI Key LBLDMHBSVIVJPM-YZIHRLCOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
Synonyms Click here for help
BW 373U86 | BW-373U86 | SNC-86
Database Links Click here for help
BindingDB Ligand 50039026
CAS Registry No. 150428-54-9
ChEMBL Ligand CHEMBL25230
GtoPdb PubChem SID 310264780
PubChem CID 119029
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Tocris
BW 373U86
Cat. No. 1663