UFP-505   Click here for help

GtoPdb Ligand ID: 9838

Synonyms: H-Dmt-Tic-Gly-NH-Bzl
Compound class: Synthetic organic
Comment: Potent MOPR agonist and DOPR antagonist; a MOP/DOP bifunctional opioid.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 124.76
Molecular weight 514.26
XLogP 2.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(NCc1ccccc1)CNC(=O)C1Cc2ccccc2CN1C(=O)C(Cc1c(C)cc(cc1C)O)N
Isomeric SMILES O=C(NCc1ccccc1)CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1c(C)cc(cc1C)O)N
InChI InChI=1S/C30H34N4O4/c1-19-12-24(35)13-20(2)25(19)15-26(31)30(38)34-18-23-11-7-6-10-22(23)14-27(34)29(37)33-17-28(36)32-16-21-8-4-3-5-9-21/h3-13,26-27,35H,14-18,31H2,1-2H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1
InChI Key SYOVEDOWOXNOJG-SVBPBHIXSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-oxo-2-(phenylmethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
Synonyms Click here for help
H-Dmt-Tic-Gly-NH-Bzl
Database Links Click here for help
ChEMBL Ligand CHEMBL458631
GtoPdb PubChem SID 363894132
PubChem CID 10864183
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