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3-Aminobenzoic acid

AlkaPlorer ID: AK003568

Synonym: 'm-Aminobenzoic acid', '3-AMINOBENZOIC ACID'

IUPAC Name: 3-aminobenzoic acid

Structure

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

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InChI: InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)

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InChIKey: XFDUHJPVQKIXHO-UHFFFAOYSA-N

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Reference

PubChem CID: 7419

CAS: 17264-94-7

NPASS: NPC229353

COCONUT: CNP0081123

Source

Species Genus Family Order Class Phylum Kingdom Domain
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 137.138

TPSA？: 63.32000000000001

MolLogP？: 0.967

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 15-hydroxyprostaglandin dehydrogenase [NAD+] Potency 28183.8 nM None
Homo sapiens ATP-dependent DNA helicase Q1 Potency 141.3 nM None
Homo sapiens Casein kinase II alpha Delta Tm 0.0 degrees C 10.1016/j.bmc.2017.04.037
Homo sapiens Casein kinase II alpha Kd 500000.0 nM 10.1016/j.bmc.2017.04.037
Homo sapiens Chromobox protein homolog 1 Potency 100000.0 nM None
Homo sapiens D-amino-acid oxidase IC50 392000.0 nM 10.1021/acs.jmedchem.5b00871
Homo sapiens D-aspartate oxidase IC50 10000000.0 nM 10.1021/acs.jmedchem.5b00871
Homo sapiens Gamma-amino-N-butyrate transaminase IC50 5000000.0 nM 10.1016/j.bmcl.2007.10.060
Homo sapiens Gamma-amino-N-butyrate transaminase Relative stimulatory activity 0.0 % 10.1016/j.bmcl.2007.10.060
Homo sapiens Geminin Potency 112.2 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 28183.8 nM None
Homo sapiens Poly [ADP-ribose] polymerase-1 Kd nan None 10.1021/jm900052j
Homo sapiens Poly [ADP-ribose] polymerase 3 Kd 2000.0 nM 10.1021/jm900052j
Homo sapiens Proton-coupled amino acid transporter 1 Ki 12000000.0 nM 10.1016/j.bmc.2011.08.058
Homo sapiens Proton-coupled amino acid transporter 1 pKi -1.08 mM 10.1016/j.bmc.2011.08.058
Homo sapiens Sialidase 3 Inhibition 0.0 % 10.1021/jm970479e
Rattus norvegicus Rattus norvegicus Log M 0.76 None 10.1021/jm00096a014
Rattus norvegicus Rattus norvegicus Log M 1.45 None 10.1021/jm00096a014
None ADMET Hammett constant -0.16 None 10.1021/jm950589q
None ADMET Log 1/C -1.0 None 10.1021/jm00096a014
None No relevant target LogD -0.79 None 10.1021/jm00096a014
None Unchecked Hammett constant -0.16 None 10.1021/jm00072a012

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004741 CC(=O)[CoA].Nc1cccc(C(=O)O)c1>>CC(=O)Nc1cccc(C(=O)O)c1 enzymemap_31146
AKRT015396 Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1.Nc1cccc(C(=O)O)c1>>Cc1ncc(CNc2cccc(C(=O)O)c2)c(=N)[nH]1 enzymemap_40277
AKRT015418 Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Nc1cccc(C(=O)O)c1>>Cc1ncc(CNc2cccc(C(=O)O)c2)c(N)n1 enzymemap_40277
AKRT015791 N#Cc1cccc(N)c1>>Nc1cccc(C(=O)O)c1 enzymemap_79444
AKRT020669 Nc1cccc(C(=O)O)c1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>Nc1cccc(C(=O)[32S])c1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O None
AKRT020670 Nc1cccc(C(=O)O)c1.O=C([32S])/C=C/c1ccc(O)cc1>>O=C(/C=C/c1ccc(O)cc1)Nc1cccc(C(=O)O)c1 None
AKRT020671 Nc1cccc(C(=O)O)c1.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>Nc1cccc(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 enzymemap_35260
AKRT020672 Nc1cccc(C(=O)O)c1.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>O=C(O)c1cccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 enzymemap_37980
AKRT022355 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1cccc(C(=O)O)c1>>Nc1cccc(C(=O)O)c1.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 None
AKRT022363 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1cccc(C(=O)O)c1>>Nc1cccc(C(=O)O)c1 enzymemap_76252
AKRT022456 O=C(Cc1ccccc1)Nc1cccc(C(=O)O)c1>>Nc1cccc(C(=O)O)c1 enzymemap_76157
AKRT023349 O=C(O)c1cccc(N=Nc2c(O)ccc3ccccc23)c1>>Nc1cccc(C(=O)O)c1 enzymemap_24390
AKRT023432 O=C([CoA])/C=C/c1ccc(O)cc1.Nc1cccc(C(=O)O)c1>>O=C(/C=C/c1ccc(O)cc1)Nc1cccc(C(=O)O)c1 enzymemap_28678
AKRT024937 [CoA].Nc1cccc(C(=O)O)c1>>Nc1cccc(C(=O)[CoA])c1 enzymemap_89598