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3-Amino-1-propanesulfonic acid

AlkaPlorer ID: AK025552

Synonym: Homotaurine, Tramiprosate, Cerebril, NC 758

IUPAC Name: 3-aminopropane-1-sulfonic acid

Structure

SMILES: NCCCS(=O)(=O)O

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InChI: InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)

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InChIKey: SNKZJIOFVMKAOJ-UHFFFAOYSA-N

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Reference

PubChem CID: 6991996

CAS: 3687-18-1

SuperNatural Ⅲ: SN0350295

COCONUT: CNP0214317

Properties Information

Molecule Weight: 139.176

TPSA？: 80.39

MolLogP？: -0.7769999999999997

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Cavia porcellus Cavia porcellus IC50 nan nM 10.1016/0960-894X(96)00307-1
Cavia porcellus Cavia porcellus Inhibition nan % 10.1016/0960-894X(96)00307-1
Homo sapiens Amyloid-beta A4 protein IC50 100000.0 nM 10.1021/jm3017317
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 29081.0 nM None
Homo sapiens CDGSH iron-sulfur domain-containing protein 1 IC50 nan None 10.1016/j.bmcl.2016.09.009
Homo sapiens CDGSH iron-sulfur domain-containing protein 1 Ki nan None 10.1016/j.bmcl.2016.09.009
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 50118.7 nM None
Homo sapiens HEK293 Potency 11577.4 nM None
Homo sapiens HERG Inhibition 18.0 % 10.1016/j.bmcl.2013.02.104
Homo sapiens Histone deacetylase 6 Inhibition -3.19 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -2.64 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 39810.7 nM None
Homo sapiens Proton-coupled amino acid transporter 1 Ki 7100000.0 nM 10.1016/j.bmc.2011.08.058
Homo sapiens Proton-coupled amino acid transporter 1 pKi -0.85 mM 10.1016/j.bmc.2011.08.058
Mus musculus Mus musculus Activity 67.3 % 10.1016/j.bmcl.2013.02.104
Rattus norvegicus GABA-A receptor; anion channel IC50 300.0 nM 10.1016/0960-894X(96)00307-1
Rattus norvegicus GABA B receptor IC50 2000.0 nM 10.1016/S0960-894X(01)81218-X
Rattus norvegicus GABA B receptor IC50 30000.0 nM 10.1016/0960-894X(96)00307-1
Rattus norvegicus Rattus norvegicus Activity 130.7 g 10.1016/j.bmcl.2013.02.104
Rattus norvegicus Rattus norvegicus Activity 131.1 g 10.1016/j.bmcl.2013.02.104
Rattus norvegicus Rattus norvegicus Activity 131.4 g 10.1016/j.bmcl.2013.02.104
Rattus norvegicus Rattus norvegicus Activity 145.3 g 10.1016/j.bmcl.2013.02.104
Rattus norvegicus Rattus norvegicus Activity 147.2 g 10.1016/j.bmcl.2013.02.104
Rattus norvegicus Rattus norvegicus Activity 149.6 g 10.1016/j.bmcl.2013.02.104
Rattus norvegicus Rattus norvegicus Activity 167.2 g 10.1016/j.bmcl.2013.02.104
Rattus norvegicus Rattus norvegicus Activity 171.5 g 10.1016/j.bmcl.2013.02.104
Rattus norvegicus Rattus norvegicus Activity 174.7 g 10.1016/j.bmcl.2013.02.104
Rattus norvegicus Rattus norvegicus Activity 188.0 g 10.1016/j.bmcl.2013.02.104
Rattus norvegicus Rattus norvegicus Activity 194.3 g 10.1016/j.bmcl.2013.02.104
Rattus norvegicus Rattus norvegicus Activity 195.4 g 10.1016/j.bmcl.2013.02.104
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.bmcl.2013.02.104
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 13371.4 nM None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 19.47 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 42.11 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -1.07 % 10.21203/rs.3.rs-23951/v1
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 -0.03 % 10.6019/CHEMBL4495565
Trypanosoma brucei 6-phospho-1-fructokinase Potency 12.0 nM None
None ADMET T1/2 9.0 hr 10.1016/j.ejmech.2022.114578
None Unchecked Potency 8196.1 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT018226 NCCCS(=O)(=O)O.O=C(O)CCC(=O)C(=O)O>>N[C@@H](CCC(=O)O)C(=O)O RXN-10822
AKRT018227 NCCCS(=O)(=O)O.O=C(O)CCC(=O)C(=O)O>>N[C@@H](CCC(=O)O)C(=O)O.O=CCCS(=O)(=O)O None
AKRT018228 NCCCS(=O)(=O)O.O=C(O)CCC(=O)C(=O)O>>O=CCCS(=O)(=O)O RXN-10822
AKRT018229 NCCCS(=O)(=O)O>>O=CCCS(=O)(=O)O enzymemap_41741