CCG258747   

GtoPdb Ligand ID: 10946

Compound class: Synthetic organic
Comment: GRK2 subfamily-selective inhibitor.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 97.5
Molecular weight 502.2
XLogP 4.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1cc(ccc1F)[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCO2)NCc1[nH]nc2c1cccc2
Isomeric SMILES O=C(c1cc(ccc1F)[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCO2)NCc1[nH]nc2c1cccc2
InChI InChI=1S/C28H27FN4O4/c29-23-7-5-17(11-22(23)28(34)31-14-25-21-3-1-2-4-24(21)32-33-25)20-9-10-30-13-18(20)15-35-19-6-8-26-27(12-19)37-16-36-26/h1-8,11-12,18,20,30H,9-10,13-16H2,(H,31,34)(H,32,33)/t18-,20-/m0/s1
InChI Key KGSBEYKVWODBRD-ICSRJNTNSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2H-indazol-3-ylmethyl)benzamide
Database Links
GtoPdb PubChem SID 405560387
PubChem CID 146019255
RCSB PDB Ligand Q1Y
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