Ldn-91946
AlkaPlorer ID: AK003393
Synonym: None
IUPAC Name: 3-amino-2-benzoyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid
Structure
SMILES: C1=CC=C(C=C1)C(=O)C2=C(C3=C(S2)NC(=O)C(=C3)C(=O)O)N
InChI: InChI=1S/C15H10N2O4S/c16-10-8-6-9(15(20)21)13(19)17-14(8)22-12(10)11(18)7-4-2-1-3-5-7/h1-6H,16H2,(H,17,19)(H,20,21)
InChIKey: OJHMDRZMENMQFP-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Plakortis simplex | Plakortis | Plakinidae | Homosclerophorida | Homoscleromorpha | Porifera | Metazoa | Eukaryota |
| Murraya koenigii | Murraya | Rutaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 314.32200000000006
TPSA？: 113.25
MolLogP？: 2.101
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Caspase-3 | Ki | 100000.0 | nM | 10.1038/nchembio.2007.43 |
| Homo sapiens | Protein-glutamine gamma-glutamyltransferase | Ki | 100000.0 | nM | 10.1038/nchembio.2007.43 |
| Homo sapiens | Ubiquitin carboxyl-terminal hydrolase 5 | Ki | 100000.0 | nM | 10.1038/nchembio.2007.43 |
| Homo sapiens | Ubiquitin carboxyl-terminal hydrolase isozyme L1 | Activity | 6.0 | uM | 10.1021/jm501061a |
| Homo sapiens | Ubiquitin carboxyl-terminal hydrolase isozyme L1 | Ki | 2300.0 | nM | 10.1038/nchembio.2007.43 |
| Homo sapiens | Ubiquitin carboxyl-terminal hydrolase isozyme L1 | Ki | 2800.0 | nM | 10.1038/nchembio.2007.43 |
| Homo sapiens | Ubiquitin carboxyl-terminal hydrolase isozyme L3 | Ki | 100000.0 | nM | 10.1038/nchembio.2007.43 |
| None | Unchecked | Selectivity ratio | 5.0 | None | 10.1021/jm501061a |