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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand purmorphamine
Other databases
CAS Registry No. 483367-10-8
ChEMBL Ligand CHEMBL1221984
GtoPdb PubChem SID 384403637
PubChem CID 5284329
Search Google for chemical match using the InChIKey FYBHCRQFSFYWPY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FYBHCRQFSFYWPY
UniChem Compound Search for chemical match using the InChIKey FYBHCRQFSFYWPY-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FYBHCRQFSFYWPY-UHFFFAOYSA-N

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Purmorphamine (links to external site)
Cat. No. 4551