TP-680   Click here for help

GtoPdb Ligand ID: 885

Synonyms: TP 680
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 143.93
Molecular weight 619.23
XLogP 4.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C(NC(=O)c1cc2c([nH]1)cccc2)CSc1ncccc1C(=O)O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
Isomeric SMILES O=C([C@@H](NC(=O)c1cc2c([nH]1)cccc2)CSc1ncccc1C(=O)O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI InChI=1S/C35H33N5O4S/c41-32(29-22-26-14-7-8-16-28(26)37-29)38-30(23-45-33-27(35(43)44)15-9-17-36-33)34(42)40-20-18-39(19-21-40)31(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-17,22,30-31,37H,18-21,23H2,(H,38,41)(H,43,44)/t30-/m0/s1
InChI Key JWXZKQOPZVEJHR-PMERELPUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(2R)-3-[4-[di(phenyl)methyl]piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid
Synonyms Click here for help
TP 680
Database Links Click here for help
CAS Registry No. 176915-07-4 (source: Scifinder)
GtoPdb PubChem SID 135651271
PubChem CID 9873836
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