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N-acetyl-L-aspartic acid

AlkaPlorer ID: AK002720

Synonym: 'N-acetyl-L-aspartate', '(S)-2-(acetylamino)butanedioic acid', 'N-Acetyl-L-aspartate', 'N-Acetyl-DL-aspartic acid', 'NAA', 'MLS001333104', 'L-N-acetylaspartic acid', 'MLS001333103', 'N-Acetyl-L-aspartic acid', 'N-acetyl-L-aspartate(2-)', 'acetyl-L-aspartic acid', 'N-acetylaspartic acid', '(S)-2-(acetylamino)succinate', 'acetylaspartic acid', 'MLSMR', '(S)-2-(acetylamino)succinic acid', 'SMR000857232'

IUPAC Name: (2S)-2-acetamidobutanedioic acid

Structure

SMILES: C/C(O)=N/[C@@H](CC(=O)O)C(=O)O

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InChI: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1

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InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N

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Properties Information

Molecule Weight: 175.14

TPSA？: 107.19

MolLogP？: -0.1093000000000002

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Ataxin-2 Potency 15848.9 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 35481.3 nM None
Homo sapiens DNA polymerase kappa Potency 112201.8 nM None
Homo sapiens Geminin Potency 14581.0 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 2592.9 nM None
Homo sapiens Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 50118.7 nM None
Homo sapiens Rap guanine nucleotide exchange factor 4 Potency 2818.4 nM None
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 127.82 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 103.55 % 10.1124/mol.112.084152
Homo sapiens Transcriptional regulator ERG Potency 28183.8 nM None
Mus musculus Solute carrier family 22 member 20 Ki 27542287.03 nM 10.1074/jbc.m703467200
Mus musculus Solute carrier family 22 member 6 Ki 831763.77 nM 10.1074/jbc.m703467200
Mus musculus Solute carrier family 22 member 6 Ki 840000.0 nM 10.1016/j.bmc.2011.04.045
None Unchecked Potency 316.2 nM None
None Unchecked Ratio pKi -1.52 None 10.1074/jbc.m703467200

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT002575 CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O>>CC(=O)N[C@@H](CC(=O)O)C(=O)O R10687
AKRT002576 CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O>>CC(=O)N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O None
AKRT002579 CC(=O)N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O>>CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O RXN-15267
AKRT002580 CC(=O)N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O>>CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O R10678
AKRT002581 CC(=O)N[C@@H](CC(=O)O)C(=O)O>>CC(=O)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O enzymemap_47721
AKRT002582 CC(=O)N[C@@H](CC(=O)O)C(=O)O>>CC(=O)O R00488
AKRT002583 CC(=O)N[C@@H](CC(=O)O)C(=O)O>>CC(=O)O.N[C@@H](CC(=O)O)C(=O)O None
AKRT002584 CC(=O)N[C@@H](CC(=O)O)C(=O)O>>N[C@@H](CC(=O)O)C(=O)O R00488
AKRT002599 CC(=O)N[C@@H](CC(N)=O)C(=O)O>>CC(=O)N[C@@H](CC(=O)O)C(=O)O enzymemap_75955
AKRT004294 CC(=O)OP(=O)(O)O.N[C@@H](CC(=O)O)C(=O)O>>CC(=O)N[C@@H](CC(=O)O)C(=O)O MNXR130471
AKRT004432 CC(=O)[32S].N[C@@H](CC(=O)O)C(=O)O>>CC(=O)N[C@@H](CC(=O)O)C(=O)O None
AKRT004688 CC(=O)[CoA].N[C@@H](CC(=O)O)C(=O)O>>CC(=O)N[C@@H](CC(=O)O)C(=O)O R00487