JTE-013   Click here for help

GtoPdb Ligand ID: 2917

Synonyms: JTE 013 | JTE013 | pyrazolopyridine analog
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 96.76
Molecular weight 407.1
XLogP 4.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1cc(Cl)nc(c1)Cl)NNc1cc(C(C)C)c2c(n1)n(C)nc2C
Isomeric SMILES O=C(Nc1cc(Cl)nc(c1)Cl)NNc1cc(C(C)C)c2c(n1)n(C)nc2C
InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
InChI Key RNSLRQNDXRSASX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(2,6-dichloropyridin-4-yl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[4,5-e]pyridin-6-yl)amino]urea
Synonyms Click here for help
JTE 013 | JTE013 | pyrazolopyridine analog
Database Links Click here for help
CAS Registry No. 383150-41-2 (source: Scifinder)
ChEMBL Ligand CHEMBL1368758
GtoPdb PubChem SID 135650448
PubChem CID 10223146
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Tocris
JTE 013
Cat. No. 2392