TPA023   Click here for help

GtoPdb Ligand ID: 4327

Synonyms: TPA 023 | TPA-023
Compound class: Synthetic organic
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
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Molecular structure representations generated using Open Babel