4-(2,3-Dihydro-indol-1-yl)-4-oxo-butyric acid
AlkaPlorer ID: AK278459
Synonym: None
IUPAC Name: 4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid
Structure
SMILES: O=C(O)CCC(=O)N1CCC2=CC=CC=C21
InChI: InChI=1S/C12H13NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-4H,5-8H2,(H,15,16)
InChIKey: SWNRXQYQTQVWKA-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 219.24
TPSA？: 57.61
MolLogP？: 1.4405
Number of H-Donors: 1
Number of H-Acceptors: 2
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Palmitoleoyl-protein carboxylesterase NOTUM | Delta Tm | 1.0 | degrees C | 10.1021/acs.jmedchem.1c00701 |
| Homo sapiens | Palmitoleoyl-protein carboxylesterase NOTUM | Delta Tm | 2.5 | degrees C | 10.1021/acs.jmedchem.1c00701 |
| Homo sapiens | Palmitoleoyl-protein carboxylesterase NOTUM | IC50 | 3100.0 | nM | 10.1021/acs.jmedchem.1c00701 |
| Homo sapiens | Ubiquitin carboxyl-terminal hydrolase 5 | Kd | nan | None | 10.1021/acs.jmedchem.9b00988 |
| Sus scrofa | Aldose reductase | IC50 | 102000.0 | nM | 10.1021/jm0205346 |