compound 3 [PMID: 14640538]   Click here for help

GtoPdb Ligand ID: 8675

Synonyms: 2-mercaptomethyl-3-guanidinoethylthiopropanoic acid | 2-Mmgetpa | DL-2-mercaptomethyl-3-guanidinoethyl-thiopropanoic acid | mergepta | MGTA
Compound class: Synthetic organic
Comment: Compound 3 was developed as an inhibitor of the thrombin-activatable fibrinolysis inhibitor (plasma carboxypeptidase B2) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 165.8
Molecular weight 237.06
XLogP 0.21
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES SCC(C(=O)O)CSCCN=C(N)N
Isomeric SMILES SCC(C(=O)O)CSCCN=C(N)N
InChI InChI=1S/C7H15N3O2S2/c8-7(9)10-1-2-14-4-5(3-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)
InChI Key AKPKWZRKZOAAAZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-3-sulfanylpropanoic acid
Synonyms Click here for help
2-mercaptomethyl-3-guanidinoethylthiopropanoic acid | 2-Mmgetpa | DL-2-mercaptomethyl-3-guanidinoethyl-thiopropanoic acid | mergepta | MGTA
Database Links Click here for help
GtoPdb PubChem SID 252166875
PubChem CID 123726
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