Isospaglumic Acid
AlkaPlorer ID: AK013489
Synonym: None
IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]pentanedioic acid
Structure
SMILES: CC(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(=O)O
InChI: InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1
InChIKey: OPVPGKGADVGKTG-BQBZGAKWSA-N
Source
Properties Information
Molecule Weight: 304.255
TPSA？: 177.07999999999998
MolLogP？: 0.0805999999999994
Number of H-Donors: 5
Number of H-Acceptors: 5
RingCount: 0
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus subtilis | 4'-phosphopantetheinyl transferase ffp | Potency | 56234.1 | nM | None |
| Homo sapiens | Aldehyde dehydrogenase 1A1 | Potency | 37650.5 | nM | None |
| Homo sapiens | ATP-dependent DNA helicase Q1 | Potency | 7943.3 | nM | None |
| Homo sapiens | Cytochrome P450 1A2 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C19 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C9 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2D6 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 3A4 | AC50 | nan | None | None |
| Homo sapiens | DNA-(apurinic or apyrimidinic site) lyase | Potency | 3548.1 | nM | None |
| Homo sapiens | DNA polymerase kappa | Potency | 12589.3 | nM | None |
| Homo sapiens | Glutamate carboxypeptidase II | Kcat | 0.34 | /s | 10.1021/jm200807m |
| Homo sapiens | Glutamate carboxypeptidase II | Kcat | 1.1 | /s | 10.1021/jm200807m |
| Homo sapiens | Glutamate carboxypeptidase II | Kcat/Km | 8.4 | L/mmol/s | 10.1021/jm200807m |
| Homo sapiens | Glutamate carboxypeptidase II | Kcat/Km | 930.0 | L/mmol/s | 10.1021/jm200807m |
| Homo sapiens | Glutamate carboxypeptidase II | Km | 1200.0 | nM | 10.1021/jm070133w |
| Homo sapiens | Glutamate carboxypeptidase II | Km | 1200.0 | nM | 10.1021/jm200807m |
| Homo sapiens | Glutamate carboxypeptidase II | Km | 40500.0 | nM | 10.1021/jm200807m |
| Homo sapiens | Histone deacetylase 6 | Inhibition | 0.26 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | 2.16 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Menin/Histone-lysine N-methyltransferase MLL | Potency | 35481.3 | nM | None |
| Homo sapiens | Prelamin-A/C | Potency | 501.2 | nM | None |
| Homo sapiens | Runt-related transcription factor 1/Core-binding factor subunit beta | Potency | 5011.9 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 15848.9 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 25118.9 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 4256.2 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 16944.1 | nM | None |
| Rattus norvegicus | Oligopeptide transporter, kidney isoform | IC50 | 3000000.0 | nM | 10.1152/ajpcell.1998.275.4.c967 |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | -5.335 | % | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | 26.04 | % | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | IC50 | 19952.62 | nM | 10.6019/CHEMBL4651402 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | IC50 | 20000.0 | nM | 10.6019/CHEMBL4651402 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | -2.03 | % | 10.21203/rs.3.rs-23951/v1 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | -0.23 | % | 10.6019/CHEMBL4495565 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | -0.16 | % | 10.6019/CHEMBL4495565 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition index | 0.8884 | None | 10.1101/2020.04.03.023846 |
| None | Unchecked | Ratio | 30.0 | None | 10.1021/jm200807m |