fasidotrilat   Click here for help

GtoPdb Ligand ID: 6502

Compound class: Synthetic organic
Comment: Active drug formed from the metabolism of prodrug fasidotril. Fasidotrilat has not been assigned an INN itself.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 123.66
Molecular weight 311.08
XLogP 1.35
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES SCC(C(=O)NC(C(=O)O)C)Cc1ccc2c(c1)OCO2
Isomeric SMILES SC[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccc2c(c1)OCO2
InChI InChI=1S/C14H17NO5S/c1-8(14(17)18)15-13(16)10(6-21)4-9-2-3-11-12(5-9)20-7-19-11/h2-3,5,8,10,21H,4,6-7H2,1H3,(H,15,16)(H,17,18)/t8-,10+/m0/s1
InChI Key TXSINLUUGRGAJO-WCBMZHEXSA-N
Classification Click here for help
Compound class Synthetic organic
Prodrug fasidotril
IUPAC Name Click here for help
(2S)-2-[[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
Database Links Click here for help
CAS Registry No. 135038-59-4 (source: PubChem)
ChEMBL Ligand CHEMBL325055
GtoPdb PubChem SID 178103116
PubChem CID 6450805
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