AT-076   

GtoPdb Ligand ID: 8870

Compound class: Synthetic organic
Comment: AT-076 is an experimental pan antagonist of the opioid receptor family [3].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 84.83
Molecular weight 437.27
XLogP 3.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Oc1ccc2c(c1)CNC(C2)C(=O)NC(C(C)C)CN1CCC(CC1)c1cccc(c1)O
Isomeric SMILES Oc1ccc2c(c1)CN[C@H](C2)C(=O)N[C@@H](C(C)C)CN1CCC(CC1)c1cccc(c1)O
InChI InChI=1S/C26H35N3O3/c1-17(2)25(16-29-10-8-18(9-11-29)19-4-3-5-22(30)12-19)28-26(32)24-14-20-6-7-23(31)13-21(20)15-27-24/h3-7,12-13,17-18,24-25,27,30-31H,8-11,14-16H2,1-2H3,(H,28,32)/t24-,25-/m1/s1
InChI Key LGYDWJJZDCXEOV-JWQCQUIFSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(3R)-7-hydroxy-N-[(2S)-1-[4-(3-hydroxyphenyl)piperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Database Links
GtoPdb PubChem SID 252827527
PubChem CID 91938095
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