compound 101 [PMID: 21596927]   Click here for help

GtoPdb Ligand ID: 8437

Synonyms: cmpd101 | Takeda compound 101
PDB Ligand
Compound class: Synthetic organic
Comment: Compound 101 is an inhibitor of the beta adrenergic receptor kinase 1 (aka GRK2, gene symbol ADRBK1) and beta adrenergic receptor kinase 2 (aka GRK3, gene symbol ADRBK2) [3]. Compound 101 is one of the chemical structures covered by patent WO2007034846 A1 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 84.73
Molecular weight 466.17
XLogP 5.46
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1cccc(c1)NCc1nnc(n1C)c1ccncc1)NCc1ccccc1C(F)(F)F
Isomeric SMILES O=C(c1cccc(c1)NCc1nnc(n1C)c1ccncc1)NCc1ccccc1C(F)(F)F
InChI InChI=1S/C24H21F3N6O/c1-33-21(31-32-22(33)16-9-11-28-12-10-16)15-29-19-7-4-6-17(13-19)23(34)30-14-18-5-2-3-8-20(18)24(25,26)27/h2-13,29H,14-15H2,1H3,(H,30,34)
InChI Key WFOVEDJTASPCIR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
Synonyms Click here for help
cmpd101 | Takeda compound 101
Database Links Click here for help
GtoPdb PubChem SID 252166647
PubChem CID 11677079
RCSB PDB Ligand QRW
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Tocris
CMPD101
Cat. No. 5642