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2-(Dimethylamino)ethanol; 4-(Acetylamino)benzoate salt (1:1)

AlkaPlorer ID: AK007053

Synonym: Deaner, Diforene, Deanol acetamidobenzoate, Many other names

IUPAC Name: 4-acetamidobenzoic acid

Structure

SMILES: CC(O)=NC1=CC=C(C(=O)O)C=C1

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InChI: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

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InChIKey: QCXJEYYXVJIFCE-UHFFFAOYSA-N

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Reference

PubChem CID: 19266

CAS: 556-08-1

NPASS: NPC205946

COCONUT: CNP0270069

Source

Species Genus Family Order Class Phylum Kingdom Domain
Baeospora myosura Baeospora Cyphellaceae Agaricales Agaricomycetes Basidiomycota Fungi Eukaryota

Properties Information

Molecule Weight: 179.17499999999998

TPSA？: 69.89

MolLogP？: 1.9927

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 19952.6 nM None
Homo sapiens Androgen Receptor Potency 7079.5 nM None
Homo sapiens Chromobox protein homolog 1 Potency 89125.1 nM None
Homo sapiens DNA polymerase iota Potency 79432.8 nM None
Homo sapiens Histone deacetylase 6 Inhibition -43.04 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -3.9 % 10.6019/CHEMBL4808148
Homo sapiens Lymphoblastoid cell Potency 10000.0 nM None
Homo sapiens Sialidase 3 Inhibition 39.0 % 10.1021/jm970479e
Homo sapiens Thyroid stimulating hormone receptor Potency 15848.9 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 199526.2 nM None
Rattus norvegicus Rattus norvegicus Log M -0.64 None 10.1021/jm00096a014
Rattus norvegicus Rattus norvegicus Log M -0.08 None 10.1021/jm00096a014
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 33.37 % 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 -10.84 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.1 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.2572 None 10.1101/2020.04.03.023846
Staphylococcus aureus Staphylococcus aureus Activity nan None 10.1021/np0497853
None No relevant target LogD 1.27 None 10.1021/jm00096a014
None Unchecked Ac50 10.0 uM None
None Unchecked AC50 10000.0 nM None
None Unchecked Inhibition 0.0 % 10.1016/j.bmc.2006.12.024

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004346 CC(=O)Oc1ccc([N+](=O)[O-])cc1.Nc1ccc(C(=O)O)cc1>>CC(=O)Nc1ccc(C(=O)O)cc1 enzymemap_31111
AKRT004361 CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Nc1ccc(C(=O)O)cc1>>CC(=O)Nc1ccc(C(=O)O)cc1 enzymemap_31274
AKRT004444 CC(=O)[32S].Nc1ccc(C(=O)O)cc1>>CC(=O)Nc1ccc(C(=O)O)cc1 None
AKRT004734 CC(=O)[CoA].Nc1ccc(C(=O)O)cc1>>CC(=O)Nc1ccc(C(=O)O)cc1 enzymemap_28549