purmorphamine   Click here for help

GtoPdb Ligand ID: 10356

Compound class: Synthetic organic
Comment: Smo receptor agonist
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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 6
Topological polar surface area 77.33
Molecular weight 520.26
XLogP 7.23
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C1CCC(CC1)n1cnc2c1nc(nc2Nc1ccc(cc1)N1CCOCC1)Oc1cccc2c1cccc2
Isomeric SMILES C1CCC(CC1)n1cnc2c1nc(nc2Nc1ccc(cc1)N1CCOCC1)Oc1cccc2c1cccc2
InChI InChI=1S/C31H32N6O2/c1-2-9-25(10-3-1)37-21-32-28-29(33-23-13-15-24(16-14-23)36-17-19-38-20-18-36)34-31(35-30(28)37)39-27-12-6-8-22-7-4-5-11-26(22)27/h4-8,11-16,21,25H,1-3,9-10,17-20H2,(H,33,34,35)
InChI Key FYBHCRQFSFYWPY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
9-cyclohexyl-N-(4-morpholin-4-ylphenyl)-2-naphthalen-1-yloxypurin-6-amine
Database Links Click here for help
CAS Registry No. 483367-10-8
ChEMBL Ligand CHEMBL1221984
GtoPdb PubChem SID 384403637
PubChem CID 5284329
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Tocris
Purmorphamine
Cat. No. 4551