TPA023   Click here for help

GtoPdb Ligand ID: 4327

Synonyms: TPA 023 | TPA-023
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 83.02
Molecular weight 395.19
XLogP 6.17
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCn1ncnc1COc1nn2c(cc1C(C)(C)C)nnc2c1ccccc1F
Isomeric SMILES CCn1ncnc1COc1nn2c(cc1C(C)(C)C)nnc2c1ccccc1F
InChI InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3
InChI Key QKIWQBLNTSQOLY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-({[7-tert-butyl-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)-1-ethyl-1H-1,2,4-triazole
Synonyms Click here for help
TPA 023 | TPA-023
Database Links Click here for help
CAS Registry No. 252977-51-8 (source: Scifinder)
ChEMBL Ligand CHEMBL200177
GtoPdb PubChem SID 178101144
PubChem CID 9908684
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Wikipedia TPA-023