MPC-MECA   

GtoPdb Ligand ID: 460

Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 8
Topological polar surface area 143.65
Molecular weight 428.18
XLogP 1.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCNC(=O)C1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)OC
Isomeric SMILES CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)OC
InChI InChI=1S/C20H24N6O5/c1-3-21-19(29)16-14(27)15(28)20(31-16)26-10-25-13-17(23-9-24-18(13)26)22-8-11-4-6-12(30-2)7-5-11/h4-7,9-10,14-16,20,27-28H,3,8H2,1-2H3,(H,21,29)(H,22,23,24)/t14-,15+,16-,20+/m0/s1
InChI Key BNXGNSTUSRFBCI-KSVNGYGVSA-N
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
A3 receptor Hs Agonist Full agonist 6.8 pKi - 1
pKi 6.8 [1]