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Phenylacetic acid; Amide

AlkaPlorer ID: AK005020

Synonym: Benzeneacetamide, Phenylacetamide

IUPAC Name: 2-phenylacetamide

Structure

SMILES: N=C(O)CC1=CC=CC=C1

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InChI: InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)

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InChIKey: LSBDFXRDZJMBSC-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 135.16599999999997

TPSA？: 44.08

MolLogP？: 1.76437

Number of H-Donors: 2

Number of H-Acceptors: 1

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Artemia Artemia Activity nan None 10.1021/np50076a021
Equus caballus Alcohol dehydrogenase Ki 141253.75 nM 10.1021/jm00155a005
Escherichia coli Escherichia coli Activity nan None 10.1021/acs.jnatprod.6b00948
Homo sapiens A549 Activity nan None 10.1021/acs.jnatprod.6b00948
Homo sapiens Huh-7 CC50 100000.0 nM 10.1073/pnas.0802982105
Homo sapiens MDA-MB-231 Activity 70.4 % 10.1039/C3MD00111C
Homo sapiens MDA-MB-231 Activity 94.5 % 10.1039/C3MD00111C
Homo sapiens MDA-MB-231 Activity nan None 10.1039/C3MD00111C
Micrococcus luteus Micrococcus luteus Activity nan None 10.1021/acs.jnatprod.6b00948
Plasmodium falciparum Plasmodium falciparum EC50 9500.0 nM 10.1073/pnas.0802982105
Plasmodium falciparum Plasmodium falciparum EC50 12500.0 nM 10.1073/pnas.0802982105
Saccharomyces cerevisiae Saccharomyces cerevisiae Activity nan None 10.1021/acs.jnatprod.6b00948
Salmonella enterica Salmonella enterica Activity nan None 10.1021/acs.jnatprod.6b00948
Staphylococcus aureus Staphylococcus aureus Activity nan None 10.1021/acs.jnatprod.6b00948
None ADMET Activity nan None 10.1039/C3MD00111C
None NON-PROTEIN TARGET IC50 100000.0 nM 10.1016/j.bmcl.2016.11.069
None No relevant target LogD7.4 0.3 None 10.6019/CHEMBL3301361
None No relevant target LogP 0.45 None 10.1021/jm00155a005
None Unchecked IFI 2.041 % 10.1073/pnas.0802982105
None Unchecked Inhibition nan % 10.1039/C3MD00111C
None Unchecked log1/Ki 1.82 None 10.1021/jm00214a029

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT015661 N#CCc1ccccc1>>NC(=O)Cc1ccccc1 R07854
AKRT017006 NC(=O)Cc1ccccc1>>CC(=O)Oc1ccccc1 MNXR152979
AKRT017007 NC(=O)Cc1ccccc1>>N#CCc1ccccc1 enzymemap_84462
AKRT017008 NC(=O)Cc1ccccc1>>O=C(O)Cc1ccccc1 R02540
AKRT019925 N[C@@H](Cc1ccc(O)cc1)C(=O)O.NC(=O)Cc1ccccc1>>O=C(Cc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O enzymemap_76090
AKRT020039 N[C@@H](Cc1ccccc1)C(=O)O.NC(=O)Cc1ccccc1>>O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O enzymemap_76089
AKRT020086 N[C@@H](Cc1ccccc1)C(=O)O>>NC(=O)Cc1ccccc1 R00690
AKRT020087 N[C@@H](Cc1ccccc1)C(=O)O>>NC(=O)Cc1ccccc1.O=C=O None
AKRT022450 O=C(Cc1ccccc1)NC(O)C(=O)O>>NC(=O)Cc1ccccc1 enzymemap_85793
AKRT022984 O=C(O)Cc1ccccc1>>NC(=O)Cc1ccccc1 RXN-12492