VPC12249   Click here for help

GtoPdb Ligand ID: 2909

Synonyms: VPC 12249 | VPC-12249
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 25
Topological polar surface area 114.9
Molecular weight 601.35
XLogP 9.57
No. Lipinski's rules broken 2
Click here for help
Canonical SMILES CCCCCCCCC=CCCCCCCCC(=O)NC(Cc1ccc(cc1)OCc1ccccc1)COP(=O)(O)O
Isomeric SMILES CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1ccc(cc1)OCc1ccccc1)COP(=O)(O)O
InChI InChI=1S/C34H52NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-34(36)35-32(29-41-42(37,38)39)27-30-23-25-33(26-24-30)40-28-31-20-17-16-18-21-31/h9-10,16-18,20-21,23-26,32H,2-8,11-15,19,22,27-29H2,1H3,(H,35,36)(H2,37,38,39)/b10-9-/t32-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(phenylmethoxy)phenyl]propyl] dihydrogen phosphate
Synonyms Click here for help
VPC 12249 | VPC-12249
Database Links Click here for help
Specialist databases
GPCRdb Ligand VPC12249
Other databases
BindingDB Ligand 50146254
CAS Registry No. 403520-23-0 (source: Scifinder)
ChEMBL Ligand CHEMBL327240
GtoPdb PubChem SID 135651308
PubChem CID 10282223
Search Google for chemical match using the InChIKey NJLPYJKKKSBCSK-MJPIYRIWSA-N
Search Google for chemicals with the same backbone NJLPYJKKKSBCSK
UniChem Compound Search for chemical match using the InChIKey NJLPYJKKKSBCSK-MJPIYRIWSA-N
UniChem Connectivity Search for chemical match using the InChIKey NJLPYJKKKSBCSK-MJPIYRIWSA-N