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name Structure Reference Source Properties Activities Metabolism

Benzylamine

AlkaPlorer ID: AK025846

Synonym: Benzenemethanamine, α-Aminotoluene, Moringine

IUPAC Name: phenylmethanamine

Structure

SMILES: NCC1=CC=CC=C1

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InChI: InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2

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InChIKey: WGQKYBSKWIADBV-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Moringa oleifera Moringa Moringaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 107.15599999999996

TPSA？: 26.02

MolLogP？: 1.1453

Number of H-Donors: 1

Number of H-Acceptors: 1

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus anthracis Bacillus anthracis MIC nan None 10.1039/c4md00572d
Bacillus cereus Bacillus cereus MIC nan None 10.1039/c4md00572d
Bacillus subtilis Bacillus subtilis MIC nan None 10.1039/c4md00572d
Bos taurus DNA Delta Tm 0.0 degrees C 10.1021/jm701207m
Bos taurus DNA Delta Tm 0.1 degrees C 10.1021/jm701207m
Bos taurus Monoamine oxidase B Km 290000.0 nM 10.1021/jm00033a012
Bos taurus Monoamine oxidase B Km 290000.0 nM 10.1021/jm00061a020
Bos taurus Monoamine oxidase B Ratio 13.0 None 10.1021/jm00061a020
Bos taurus Monoamine oxidase B Ratio 963.0 None 10.1021/jm00033a012
Bos taurus Monoamine oxidase B Ratio 963.0 None 10.1021/jm00061a020
Bos taurus Monoamine oxidase B TN 283.0 M min-1 M-1 10.1021/jm00033a012
Bos taurus Monoamine oxidase B TN 283.0 uM min-1 10.1021/jm00061a020
Bos taurus Phenylethanolamine N-methyltransferase Ki 170000.0 nM 10.1016/j.bmc.2007.08.066
Bos taurus Phenylethanolamine N-methyltransferase Ki 179000.0 nM 10.1021/jm9508292
Bos taurus Phenylethanolamine N-methyltransferase Ki 5623413251903.49 nM 10.1016/s0960-894x(99)00022-0
Bos taurus Phenylethanolamine N-methyltransferase pI50 3.12 M 10.1021/jm00397a029
Bos taurus Phenylethanolamine N-methyltransferase pKa 9.38 None 10.1021/jm00397a029
Escherichia coli Escherichia coli MIC nan None 10.1039/c4md00572d
Haemophilus influenzae Haemophilus influenzae MIC nan None 10.1039/c4md00572d
Homo sapiens Amine oxidase, copper containing Activity 100.0 % 10.1021/jm051076e
Homo sapiens Amine oxidase, copper containing Drug metabolism 101.9 % 10.1021/acs.jmedchem.9b01283
Homo sapiens Amine oxidase, copper containing Km 124000.0 nM 10.1021/jm0408316
Homo sapiens Amine oxidase, copper containing Km 224000.0 nM 10.1021/jm051076e
Homo sapiens Amine oxidase, copper containing Vmax 1653.0 nmol/ mL h 10.1021/jm0408316
Homo sapiens Caspase-3 Activity nan None 10.1021/jm701207m
Homo sapiens Caspase-7 Activity nan None 10.1021/jm701207m
Homo sapiens Diamine oxidase Km 557000.0 nM 10.1021/jm0408316
Homo sapiens Diamine oxidase Vmax 22.0 nmol/ mL h 10.1021/jm0408316
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 11220.2 nM None
Homo sapiens Lysyl oxidase homolog 2 IC50 64700.0 nM 10.1021/acsmedchemlett.7b00014
Homo sapiens Monoamine oxidase A Km 780000.0 nM 10.1021/jm00061a020
Homo sapiens Monoamine oxidase A TN 10.0 uM min-1 10.1021/jm00061a020
Homo sapiens P-glycoprotein 1 Activity nan None 10.1002/jps.20101
Homo sapiens Phenylethanolamine N-methyltransferase pI50 3.12 M l-1 10.1021/jm00362a003
Homo sapiens SK-BR-3 IC50 40000.0 nM 10.1021/jm701207m
Homo sapiens Thrombin Inhibition nan % 10.1021/acs.jmedchem.0c01809
Homo sapiens Trypsin Inhibition nan % 10.1021/acs.jmedchem.0c01809
Homo sapiens Trypsin I Ki 299916251.9 nM 10.1021/jm9910728
Mus musculus Amine oxidase, copper containing Activity 100.0 % 10.1021/jm051076e
Mus musculus Amine oxidase, copper containing Km 15400.0 nM 10.1021/jm051076e
Mus musculus Monoamine oxidase A Inhibition 2.2 (nM of H202) min-1 (ug of protein)-1 10.1021/jm00174a007
Mus musculus Monoamine oxidase A Inhibition 87.0 % 10.1021/jm00174a007
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 250000.0 nM 10.1021/jm201023g
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC99 100.0 ug ml-1 10.1021/jm201023g
Rattus norvegicus Adrenergic receptor alpha-2 Ki 20000.0 nM 10.1021/jm9508292
Rattus norvegicus Adrenergic receptor alpha-2 Ki 50118723362727.15 nM 10.1016/s0960-894x(99)00022-0
Rattus norvegicus Glutamate NMDA receptor Ki 1063000.0 nM 10.1016/j.bmc.2009.03.025
Rattus norvegicus Glutamate NMDA receptor Ratio Ki 1.09 None 10.1016/j.bmc.2009.03.025
Rattus norvegicus Monoamine oxidase Km 168830.0 nM 10.1021/jm00174a007
Rattus norvegicus Monoamine oxidase Ratio 2.14 None 10.1021/jm00174a007
Rattus norvegicus Monoamine oxidase Vmax 33600000.0 (nM of H202) min-1 (ug of protein)-1 10.1021/jm00174a007
Rattus norvegicus Solute carrier family 22 member 6 Inhibition 60.0 % None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 28.19 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.06 % 10.6019/CHEMBL4495565
Staphylococcus aureus Staphylococcus aureus MIC nan None 10.1039/c4md00572d
None Adipocyte Activity nan None 10.1021/jm051076e
None ADMET Kpot A,B 0.15 None 10.1016/s0960-894x(99)00395-9
None ADMET Kpot A,B 0.45 None 10.1016/s0960-894x(99)00395-9
None ADMET Kpot A,B 0.78 None 10.1016/s0960-894x(99)00395-9
None ADMET Kpot A,B 0.9 None 10.1016/s0960-894x(99)00395-9
None No relevant target LogP -0.15 None 10.1021/jm00218a017
None No relevant target LogP 1.09 None 10.1016/s0960-894x(99)00395-9
None No relevant target LogP 1.09 None 10.1021/jm00218a017
None No relevant target LogP 1.18 None 10.1021/jm00218a017
None No relevant target Log PNalk -0.21 None 10.1021/jm048980b
None No relevant target pKa 9.6 None 10.1016/j.bmcl.2016.08.030
None Unchecked Activity 5.0 % 10.1016/j.bmc.2010.03.079
None Unchecked Drug metabolism 25.5 % 10.1021/acs.jmedchem.9b01283
None Unchecked Ki 20000.0 nM 10.1016/j.bmc.2007.08.066
None Unchecked Km 6700.0 nM 10.1021/jm0499211
None Unchecked Km 33000.0 nM 10.1021/jm0499211
None Unchecked Km 175000.0 nM 10.1021/jm0499211
None Unchecked Km 249000.0 nM 10.1016/j.bmc.2010.03.079
None Unchecked Ratio 0.11 None 10.1021/jm9508292
None Unchecked Ratio 0.29 None 10.1021/jm0499211
None Unchecked Ratio 0.39 None 10.1021/jm0499211
None Unchecked Ratio 2.61 None 10.1021/jm0499211
None Unchecked Ratio Ki 0.12 None 10.1016/j.bmc.2007.08.066
None Unchecked Vmax 2.6 nmol/min/mg protein 10.1021/jm0499211
None Unchecked Vmax 9.7 nmol/min/mg protein 10.1021/jm0499211
None Unchecked Vmax 42.4 nmol/min 10.1016/j.bmc.2010.03.079
None Unchecked Vmax 456.0 nmol/min/mg protein 10.1021/jm0499211
None Unchecked Vmax/Km 0.17 /min 10.1016/j.bmc.2010.03.079

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT002105 CC(=O)C(=O)O.NCc1ccccc1>>C[C@H](N)C(=O)O.O=Cc1ccccc1 None
AKRT002508 CC(=O)NCc1ccccc1>>NCc1ccccc1 enzymemap_78164
AKRT004076 CC(=O)O.NCc1ccccc1>>CC(=O)NCc1ccccc1 enzymemap_78164
AKRT005118 CC(C)=CCCC(C)CC=O.NCc1ccccc1>>CC(C)=CCCC(C)CCNCc1ccccc1 retrobiocat_110
AKRT005137 CC(C)=CCC[C@H](C)CC=O.NCc1ccccc1>>CC(C)=CCC[C@H](C)CCNCc1ccccc1 retrobiocat_126
AKRT007127 CCC(=O)NCc1ccccc1>>NCc1ccccc1 enzymemap_78165
AKRT007139 CCC(=O)O.NCc1ccccc1>>CCC(=O)NCc1ccccc1 enzymemap_78165
AKRT008008 CCCCCC=O.NCc1ccccc1>>CCCCCCNCc1ccccc1 retrobiocat_85
AKRT008065 CCCCCCC=O.NCc1ccccc1>>CCCCCCCNCc1ccccc1 retrobiocat_90
AKRT008428 CCCCCCCC=O.NCc1ccccc1>>CCCCCCCCNCc1ccccc1 retrobiocat_95
AKRT008452 CCCCCCCCC=O.NCc1ccccc1>>CCCCCCCCCNCc1ccccc1 retrobiocat_100
AKRT008517 CCCCCCCCCC=O.NCc1ccccc1>>CCCCCCCCCCNCc1ccccc1 retrobiocat_105
AKRT012710 C[C@@H](N)C(=O)NCc1ccccc1>>NCc1ccccc1 enzymemap_65261
AKRT012752 C[C@@H](N)C(=O)O.NCc1ccccc1>>C[C@@H](N)C(O)=NCc1ccccc1 MNXR130816
AKRT015320 Cc1ncc(COP(=O)(O)O)c(C=O)c1O.NCc1ccccc1>>Cc1ncc(COP(=O)(O)O)c(CNCc2ccccc2)c1O enzymemap_22605
AKRT015345 Cc1ncc(COP(=O)(O)O)c(CNCc2ccccc2)c1O>>NCc1ccccc1 enzymemap_22588
AKRT016190 N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)NCc1ccccc1>>NCc1ccccc1 enzymemap_77388
AKRT018542 NCc1ccccc1>>O=Cc1ccccc1 64272
AKRT018786 N[C@@H](CCC(=O)NCc1ccccc1)C(=O)O>>NCc1ccccc1 enzymemap_85828
AKRT023678 O=CCCc1ccccc1.NCc1ccccc1>>c1ccc(CCCNCc2ccccc2)cc1 retrobiocat_120
AKRT023716 O=CNCc1ccccc1>>NCc1ccccc1 MNXR149863
AKRT023778 O=Cc1ccccc1.NCc1ccccc1>>c1ccc(CNCc2ccccc2)cc1 retrobiocat_115
AKRT023782 O=Cc1ccccc1>>NCc1ccccc1 enzymemap_41529