UBP141   Click here for help

GtoPdb Ligand ID: 4332

Synonyms: UBP 141 | UBP-141
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 4
Topological polar surface area 106.94
Molecular weight 378.12
XLogP 2.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(N1CCNC(C1C(=O)O)C(=O)O)c1ccc2c(c1)c1ccccc1cc2
Isomeric SMILES O=C(N1CCN[C@@H]([C@@H]1C(=O)O)C(=O)O)c1ccc2c(c1)c1ccccc1cc2
InChI InChI=1S/C21H18N2O5/c24-19(23-10-9-22-17(20(25)26)18(23)21(27)28)14-8-7-13-6-5-12-3-1-2-4-15(12)16(13)11-14/h1-8,11,17-18,22H,9-10H2,(H,25,26)(H,27,28)/t17-,18+/m0/s1
InChI Key VVUAQPXBYDYTDF-ZWKOTPCHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R,3S)-1-[(phenanthren-3-yl)carbonyl]piperazine-2,3-dicarboxylic acid
Synonyms Click here for help
UBP 141 | UBP-141
Database Links Click here for help
CAS Registry No. 344768-30-5 (source: Scifinder)
ChEMBL Ligand CHEMBL191838
GtoPdb PubChem SID 178101149
PubChem CID 9864550
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