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3-Hydroxy-3-cyclobutene-1,2-dione; Anilinium salt

AlkaPlorer ID: AK003830

Synonym: None

IUPAC Name: phenylazanium

Structure

SMILES: [NH3+]C1=CC=CC=C1

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InChI: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/p+1

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InChIKey: PAYRUJLWNCNPSJ-UHFFFAOYSA-O

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Properties Information

Molecule Weight: 94.137

TPSA？: 27.64

MolLogP？: 0.5599999999999998

Number of H-Donors: 1

Number of H-Acceptors: 0

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Enterobacteria phage T4 Lysozyme Delta Tm 0.2 degrees C 10.1021/jm301823g
Enterobacteria phage T4 Lysozyme Delta Tm 0.5 degrees C 10.1021/jm301823g
Homo sapiens Cytochrome P450 1A1 Activity 100.0 % 10.1016/j.bmcl.2016.05.064
Homo sapiens Cytochrome P450 1A1 IC50 nan None 10.1016/j.bmcl.2016.05.064
Homo sapiens Cytochrome P450 1B1 Activity 100.0 % 10.1016/j.bmcl.2016.05.064
Homo sapiens Cytochrome P450 1B1 IC50 nan None 10.1016/j.bmcl.2016.05.064
Homo sapiens Cytochrome P450 2E1 Activity nan None None
Homo sapiens Plasma Retention_time 2.0 min 10.1016/j.bmc.2017.04.049
Homo sapiens Thyroid stimulating hormone receptor Potency 1258.9 nM None
Homo sapiens UDP-glucuronosyltransferase 1A4 Activity 49.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
Lithobates pipiens Lithobates pipiens Log MBC 1.3 None 10.1021/jm00109a021
Mus musculus HT-22 EC50 9400.0 nM 10.1016/j.bmcl.2014.02.006
Mus musculus Monoamine oxidase A Activity nan None 10.1021/jm800656v
Mus musculus Monoamine oxidase B Activity nan None 10.1021/jm800656v
Plasmodium falciparum Plasmodium falciparum IC50 nan nM 10.1016/j.bmcl.2004.01.070
Rattus norvegicus Colon log%Abs 1.64 None 10.1021/jm00211a010
Rattus norvegicus Small intestine log%Abs 1.73 None 10.1021/jm00211a010
None ADMET Drug metabolism nan None 10.1016/j.bmcl.2019.01.024
None ADMET log Ks 1.6 None 10.1016/j.bmc.2008.11.040
None ADMET LogP app -4.12 None 10.1016/j.bmc.2007.03.040
None ADMET LogP app -3.51 None 10.1016/j.bmc.2007.03.040
None ADMET Papp 75.92 10^-6 cm/s 10.1016/j.bmc.2007.03.040
None ADMET Papp 305.58 10^-6 cm/s 10.1016/j.bmc.2007.03.040
None ADMET R% 2.0 % 10.1016/j.bmc.2007.03.040
None No relevant target Drug metabolism nan None 10.1016/j.bmcl.2019.126903
None No relevant target LogD 0.82 None 10.1021/jm00211a010
None No relevant target LogD 0.9 None 10.1016/j.bmc.2012.01.014
None No relevant target LogP -0.3 None 10.1021/jm00390a002
None No relevant target LogP -0.05 None 10.1021/jm00218a017
None No relevant target LogP 0.6 None 10.1021/jm00390a002
None No relevant target LogP 0.85 None 10.1021/jm00390a002
None No relevant target LogP 0.9 None 10.1016/j.bmc.2007.03.040
None No relevant target LogP 0.9 None 10.1021/jm00211a010
None No relevant target LogP 0.9 None 10.1021/jm00218a017
None No relevant target LogP 0.9 None 10.1021/jm00227a001
None No relevant target LogP 0.9 None 10.1021/jm00227a008
None No relevant target LogP 0.9 None 10.1021/jm00381a013
None No relevant target LogP 0.9 None 10.1021/jm00390a002
None No relevant target LogP 1.0 None 10.1021/jm00390a002
None No relevant target LogP 1.42 None 10.1021/jm00218a017
None No relevant target LogP 1.42 None 10.1021/jm00390a002
None No relevant target Log PNalk 0.03 None 10.1021/jm048980b
None No relevant target Log S -0.41 None 10.1016/s0960-894x(00)00172-4
None No relevant target pKa 0.7 None 10.1021/jm00211a010
None No relevant target pKa 2.2 None 10.1021/jm00211a010
None No relevant target pKa 4.58 None 10.1021/jm00212a009
None No relevant target pKa 4.6 None 10.1021/acs.jmedchem.1c01215
None No relevant target pKa 4.6 None 10.1021/jm00370a008
None No relevant target pKa 4.6 None 10.1021/jm2001103
None No relevant target pKa 4.62 None 10.1021/jm800219f
None No relevant target pKA 4.6 None 10.1016/S0960-894X(01)80427-3
None No relevant target Retention_time 2.4 min 10.1016/j.bmc.2017.04.049
None Unchecked Inhibition_index nan None 10.1021/jm00212a009
None Unchecked Potency 25.1 nM None
None Unchecked Retention_time 2.0 min 10.1016/j.bmc.2017.04.049

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT000277 *C(=O)Nc1ccccc1>>Nc1ccccc1 MNXR147456
AKRT004044 CC(=O)Nc1ccc([N+](=O)[O-])cc1.Nc1ccccc1>>CC(=O)Nc1ccccc1 enzymemap_31255
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
AKRT005728 CC(C)C[C@H](N)C(=O)Nc1ccccc1>>Nc1ccccc1 enzymemap_64913
AKRT005828 CC(C)C[C@H](N)C(=S)Nc1ccccc1>>Nc1ccccc1 enzymemap_64914
AKRT007903 CCCCCC(=O)Nc1ccccc1>>Nc1ccccc1 enzymemap_77248
AKRT008010 CCCCCC=O.Nc1ccccc1>>CCCCCCNc1ccccc1 retrobiocat_613
AKRT008191 CCCCCCCC/C=C\CCCCCCCC(=O)O.Nc1ccccc1>>CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccccc1 enzymemap_53481
AKRT009716 CCOC(=O)Nc1ccccc1>>Nc1ccccc1 enzymemap_77844
AKRT010358 CN(C)C(=O)Nc1ccccc1>>Nc1ccccc1 RXN-21367
AKRT010416 CN(C)c1ccc(/N=N/c2ccccc2)cc1>>Nc1ccccc1 AZOBENZENE-REDUCTASE-RXN
AKRT010422 CN(C)c1ccc(N)cc1.Nc1ccccc1>>CN(C)c1ccc(/N=N/c2ccccc2)cc1 MNXR142082
AKRT010423 CN(C)c1ccc(N)cc1.Nc1ccccc1>>CN(C)c1ccc(N=Nc2ccccc2)cc1 enzymemap_24432
AKRT010426 CN(C)c1ccc(N=Nc2ccccc2)cc1>>Nc1ccccc1 enzymemap_24330
AKRT014702 C[SAH].Nc1ccccc1>>CNc1ccccc1 MNXR129396
AKRT015367 Cc1ncc(COP(=O)(O)O)c(CNc2ccccc2)c1O>>Nc1ccccc1 enzymemap_22620
AKRT015391 Cc1ncc(C[n+]2cccc(CCO)c2C)c(=N)[nH]1.Nc1ccccc1>>Cc1ncc(CNc2ccccc2)c(=N)[nH]1 enzymemap_40260
AKRT015392 Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1.Nc1ccccc1>>Cc1ncc(CNc2ccccc2)c(N)n1 enzymemap_40260
AKRT015399 Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1.Nc1ccccc1>>Cc1ncc(CNc2ccccc2)c(=N)[nH]1 enzymemap_40247
AKRT015419 Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Nc1ccccc1>>Cc1ncc(CNc2ccccc2)c(N)n1 enzymemap_40247
AKRT015440 Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(=N)[nH]1.Nc1ccccc1>>Cc1ncc(CNc2ccccc2)c(=N)[nH]1 enzymemap_40255
AKRT015446 Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1.Nc1ccccc1>>Cc1ncc(CNc2ccccc2)c(N)n1 enzymemap_40255
AKRT019030 N[C@@H](CCC(=O)Nc1ccccc1)C(=O)O>>Nc1ccccc1 RXN-15251
AKRT019054 N[C@@H](CCC(=O)O)C(=O)Nc1ccccc1>>Nc1ccccc1 enzymemap_76819
AKRT019114 N[C@@H](CCC(=O)O)C(=O)O.Nc1ccccc1>>N[C@@H](CCC(=O)Nc1ccccc1)C(=O)O RXN-14637
AKRT020617 Nc1ccc(C(=O)O)cc1>>Nc1ccccc1 AMINOBENZOATE-DECARBOXYLASE-RXN
AKRT020644 Nc1ccc(O)cc1>>Nc1ccccc1 MNXR172058
AKRT020676 Nc1cccc(C(=O)[C@@H](N)CCC(=O)O)c1>>Nc1ccccc1 enzymemap_32752
AKRT020685 Nc1ccccc1.N[C@@H](CC(CC(=O)C(=O)O)C(=O)O)C(=O)O>>Nc1ccc(CC(=O)C(=O)O)cc1 enzymemap_42384
AKRT020686 Nc1ccccc1.N[C@@H](CCC(=O)O)C(=O)O>>N[C@@H](CCC(=O)Nc1ccccc1)C(=O)O enzymemap_90173
AKRT020687 Nc1ccccc1.OCc1cncnc1>>c1ccc(NCc2cncnc2)cc1 enzymemap_79975
AKRT020688 Nc1ccccc1>>Nc1ccc(O)c(O)c1 MNXR176065
AKRT020689 Nc1ccccc1>>O=S(=O)(O)Nc1ccccc1 enzymemap_50496
AKRT020690 Nc1ccccc1>>Oc1ccccc1O R07700
AKRT020760 Nc1ccccc1C(=O)O>>Nc1ccccc1 RXN-7927
AKRT020778 Nc1ccccc1C[C@H](N)C(=O)O>>Nc1ccccc1 enzymemap_42384
AKRT022365 O=C(CC[C@H](Nc1ccccc1)C(=O)O)Nc1ccccc1>>Nc1ccccc1 enzymemap_32751
AKRT023327 O=C(O)c1ccc2c(/N=N/c3ccccc3)c(O)ccc2c1>>Nc1ccccc1 enzymemap_24398
AKRT023528 O=C1CCCCC1.Nc1ccccc1>>c1ccc(NC2CCCCC2)cc1 retrobiocat_604
AKRT023679 O=CCCc1ccccc1.Nc1ccccc1>>c1ccc(CCCNc2ccccc2)cc1 retrobiocat_612
AKRT023731 O=CNc1ccccc1>>Nc1ccccc1 enzymemap_78155
AKRT023781 O=Cc1ccccc1.Nc1ccccc1>>c1ccc(CNc2ccccc2)cc1 retrobiocat_611
AKRT023913 O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccccc3)c(O)ccc2c1>>Nc1ccccc1 enzymemap_24335
AKRT023917 O=S(=O)(O)c1ccc2c(N=Nc3ccccc3)c(O)ccc2c1>>Nc1ccccc1 enzymemap_24396
AKRT024855 ONc1ccccc1>>Nc1ccccc1 enzymemap_24273
AKRT024962 [NH]c1ccccc1>>Nc1ccccc1 MNXR194720
AKRT024968 c1ccc(NCc2cncnc2)cc1>>Nc1ccccc1 enzymemap_79975
AKRT024969 c1ccc(Nc2ccccc2)cc1>>Nc1ccccc1 RXN-11506