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name Structure Reference Source Properties Activities Metabolism

Aniline; N-Ac 

AlkaPlorer ID: AK000637

Synonym: Acetanilide, N-Phenylacetamide, Antifebrin 

IUPAC Name: N-phenylacetamide

Structure

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

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InChI: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)

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InChIKey: FZERHIULMFGESH-UHFFFAOYSA-N

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Reference

PubChem CID: 904

CAS: 103-84-4

SuperNatural Ⅲ: SN0099470

NPASS: NPC307456

COCONUT: CNP0299776

data_source: manually

Properties Information

Molecule Weight: 135.16599999999997

TPSA？: 32.59

MolLogP？: 2.2945

Number of H-Donors: 1

Number of H-Acceptors: 1

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Agaricus bisporus Tyrosinase IC50 1000000.0 nM 10.1016/j.ejmech.2015.10.033
Agaricus bisporus Tyrosinase KSV 1.0 10'3/M 10.1016/j.ejmech.2015.10.033
Homo sapiens Bile salt export pump IC50 1000000.0 nM 10.1124/dmd.112.047068
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 31622.8 nM None
Homo sapiens Histone deacetylase 6 Inhibition -48.24 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 2.51 % 10.6019/CHEMBL4808148
Homo sapiens Nicotinate phosphoribosyltransferase Ki 1.0 nM None
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 96.78 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 100.23 % 10.1124/mol.112.084152
Mus musculus Tyrosinase Inhibition 99.0 % 10.1016/j.ejmech.2015.10.033
Mus musculus Tyrosinase Inhibition 102.0 % 10.1016/j.ejmech.2015.10.033
Mus musculus Tyrosinase Inhibition 103.0 % 10.1016/j.ejmech.2015.10.033
Mus musculus Tyrosinase Inhibition 105.0 % 10.1016/j.ejmech.2015.10.033
Plasmodium falciparum Plasmodium falciparum Activity nan None 10.1016/j.ejmech.2018.09.060
Plasmodium falciparum Plasmodium falciparum Potency 60.1 nM None
Rattus norvegicus Colon log%Abs 1.56 None 10.1021/jm00211a010
Rattus norvegicus Small intestine log%Abs 1.62 None 10.1021/jm00211a010
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 23.77 % 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 0.1 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 6.86 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.25 None 10.1101/2020.04.03.023846
Sus scrofa L-lactate dehydrogenase B chain Activity nan None 10.1039/C8MD00309B
None ADMET log Ks 2.2 None 10.1016/j.bmc.2008.11.040
None ADMET Log Phep -1.54 None 10.1021/jm00076a002
None ADMET Survival 116.0 % 10.1016/j.ejmech.2015.10.033
None Erythroleukemia cell line Benzidine positive cells 71.0 % 10.1021/jm00141a016
None Erythroleukemia cell line Cell growth 65.0 % 10.1021/jm00141a016
None Erythroleukemia cell line Cell growth 75.0 % 10.1021/jm00141a016
None Erythroleukemia cell line Concentration 4.0 mM 10.1021/jm00141a016
None NON-PROTEIN TARGET Anticonvulsant activity nan None 10.1016/s0960-894x(03)00535-3
None No relevant target LogD 0.7 None 10.1016/j.bmcl.2016.11.048
None No relevant target LogD 1.16 None 10.1021/jm00211a010
None No relevant target LogD 1.2 None 10.1016/j.bmcl.2016.11.048
None No relevant target log K -0.94 None 10.1016/j.bmc.2014.05.019
None No relevant target LogP -1.76 None 10.1021/jm010289a
None No relevant target LogP 0.88 None 10.1021/jm00218a017
None No relevant target LogP 1.0 None 10.1016/j.bmcl.2016.11.048
None No relevant target LogP 1.13 None 10.1021/jm010289a
None No relevant target LogP 1.14 None 10.1021/jm00227a008
None No relevant target LogP 1.16 None 10.1021/jm00076a002
None No relevant target LogP 1.16 None 10.1021/jm00147a037
None No relevant target LogP 1.16 None 10.1021/jm00211a010
None No relevant target LogP 1.16 None 10.1021/jm00218a017
None No relevant target LogP 1.16 None 10.1021/jm00227a008
None No relevant target Log PNalk -1.7 None 10.1021/jm048980b
None No relevant target Log S -1.33 None 10.1016/s0960-894x(00)00172-4
None No relevant target pKa 5.0 None 10.1021/jm00211a010
None No relevant target pKa 6.5 None 10.1021/jm00211a010
None No relevant target Retention_time 0.811 min 10.1016/j.bmc.2014.05.019
None Unchecked Ac50 3.162 uM None
None Unchecked Ac50 39.81 uM None
None Unchecked AC50 3162.3 nM None
None Unchecked AC50 39810.7 nM None
None Unchecked Inhibition nan % 10.1016/j.ejmech.2018.09.060
None Unchecked log1/Ki 1.89 None 10.1021/jm00214a029

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT001084 *c1c(*)c(*)c(N)c(*)c1*.CC(=O)[CoA]>>CC(=O)Nc1ccccc1 MNXR175320
AKRT004044 CC(=O)Nc1ccc([N+](=O)[O-])cc1.Nc1ccccc1>>CC(=O)Nc1ccccc1 enzymemap_31255
AKRT004046 CC(=O)Nc1ccccc1>>CC(=O)Nc1ccc(O)cc1 enzymemap_9353
AKRT004047 CC(=O)Nc1ccccc1>>CC(=O)O enzymemap_51111
AKRT004048 CC(=O)Nc1ccccc1>>CC(=O)O.Nc1ccccc1 None
AKRT004049 CC(=O)Nc1ccccc1>>Nc1ccccc1 enzymemap_51111
AKRT004098 CC(=O)O.Nc1ccccc1>>CC(=O)Nc1ccccc1 None
AKRT004348 CC(=O)Oc1ccc([N+](=O)[O-])cc1.Nc1ccccc1>>CC(=O)Nc1ccccc1 enzymemap_31159
AKRT004744 CC(=O)[CoA].Nc1ccccc1>>CC(=O)Nc1ccccc1 enzymemap_28546