A77636   Click here for help

GtoPdb Ligand ID: 9637

Synonyms: A-77636
Compound class: Synthetic organic
Comment: Selective D1 receptor full agonist
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 75.71
Molecular weight 329.2
XLogP 3.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCC1OC(Cc2c1ccc(c2O)O)C12CC3CC(C2)CC(C1)C3
Isomeric SMILES NC[C@@H]1O[C@@H](Cc2c1ccc(c2O)O)C12CC3CC(C2)CC(C1)C3
InChI InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1
InChI Key QLJOSZATCBCBDR-DFKUFRTHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)isochroman-5,6-diol
Synonyms Click here for help
A-77636
Database Links Click here for help
CAS Registry No. 778546-51-3
GtoPdb PubChem SID 340590267
PubChem CID 6603703
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