R-138727   Click here for help

GtoPdb Ligand ID: 1771

Synonyms: R 138727 | R138727
Compound class: Synthetic organic
Comment: This is the active metabolite of prasugrel.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 96.41
Molecular weight 349.11
XLogP 1.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C=C1CN(CCC1S)C(c1ccccc1F)C(=O)C1CC1
Isomeric SMILES OC(=O)/C=C\1/CN(CCC1S)C(c1ccccc1F)C(=O)C1CC1
InChI InChI=1S/C18H20FNO3S/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(24)12(10-20)9-16(21)22/h1-4,9,11,15,17,24H,5-8,10H2,(H,21,22)/b12-9-
InChI Key ZWUQVNSJSJHFPS-XFXZXTDPSA-N
Classification Click here for help
Compound class Synthetic organic
Prodrug prasugrel
IUPAC Name Click here for help
(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid
Synonyms Click here for help
R 138727 | R138727
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9611320
Reactome Reaction Reactome logo R-HSA-9611277
Other databases
CAS Registry No. 204204-73-9 (source: Scifinder)
GtoPdb PubChem SID 135650878
PubChem CID 10405534
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