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Pyrazinoic Acid

AlkaPlorer ID: AK122889

Synonym: None

IUPAC Name: pyrazine-2-carboxylic acid

Structure

SMILES: O=C(O)C1=CN=CC=N1

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InChI: InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)

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InChIKey: NIPZZXUFJPQHNH-UHFFFAOYSA-N

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Reference

PubChem CID: 1047

CAS: 98-97-5

NPASS: NPC317307

COCONUT: CNP0274739

Source

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

Properties Information

Molecule Weight: 124.099

TPSA？: 63.08

MolLogP？: 0.1747999999999999

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 15848.9 nM None
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Potency 17740.7 nM None
Homo sapiens Bromodomain adjacent to zinc finger domain protein 2B Potency 44668.4 nM None
Homo sapiens Chromobox protein homolog 1 Potency 31622.8 nM None
Homo sapiens Geminin Potency 6513.1 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 8912.5 nM None
Homo sapiens Hydroxycarboxylic acid receptor 2 EC50 6300.0 nM 10.1016/j.bmcl.2007.06.028
Homo sapiens Lysine-specific demethylase 4A Potency 25118.9 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 31622.8 nM None
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 562.3 nM None
Homo sapiens Nicotinate phosphoribosyltransferase Ki 0.075 nM None
Homo sapiens Rap guanine nucleotide exchange factor 3 Potency 100000.0 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 35481.3 nM None
Mycobacterium avium Mycobacterium avium MIC 1024.0 ug.mL-1 10.1021/jm00020a003
Mycobacterium kansasii Mycobacterium kansasii MIC 200.0 ug.mL-1 10.1021/jm00085a007
Mycobacterium kansasii Mycobacterium kansasii MIC 256.0 ug.mL-1 10.1021/jm00020a003
Mycobacterium tuberculosis Mycobacterium tuberculosis IC90 6.0 ug.mL-1 10.1016/j.ejmech.2010.04.025
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 32.0 ug.mL-1 10.1021/jm00020a003
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 50.0 ug.mL-1 10.1021/jm00085a007
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 100.0 ug.mL-1 10.1021/jm00085a007
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 100.0 ug.mL-1 10.1128/aac.01369-06
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 200.0 ug.mL-1 10.1021/jm00085a007
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 300.0 ug.mL-1 10.1128/aac.01369-06
Mycobacterium tuberculosis variant bovis Mycobacterium tuberculosis variant bovis MIC 100.0 ug.mL-1 10.1021/jm00085a007
Mycobacterium tuberculosis variant bovis Mycobacterium tuberculosis variant bovis MIC 200.0 ug.mL-1 10.1021/jm00085a007
Mycobacterium tuberculosis variant bovis Mycobacterium tuberculosis variant bovis MIC50 1000000.0 nM 10.1016/j.bmc.2022.117046
Mycobacterium tuberculosis variant bovis Mycobacterium tuberculosis variant bovis MIC50 4000000.0 nM 10.1016/j.bmc.2022.117046
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 89125.1 nM None
Staphylococcus aureus (strain NCTC 8325) ATP-dependent Clp protease proteolytic subunit Inhibition nan % 10.1021/acs.jmedchem.9b01746
None NON-PROTEIN TARGET MIC 64.0 ug.mL-1 10.1021/jm020310n
None NON-PROTEIN TARGET MIC 128.0 ug.mL-1 10.1021/jm020310n
None No relevant target pKa 2.9 None 10.1128/aac.00529-10
None Unchecked Activity nan None 10.1016/j.bmcl.2011.06.055
None Unchecked Activity nan None 10.1128/aac.01458-06
None Unchecked deltaH -10.0 kcal/mol 10.1016/j.bmc.2022.117046
None Unchecked Inhibition 6.0 % 10.1128/aac.01458-06
None Unchecked Inhibition 30.0 % 10.1128/aac.01369-06
None Unchecked Inhibition 37.0 % 10.1128/aac.01458-06
None Unchecked Inhibition 42.0 % 10.1016/j.bmcl.2018.03.002
None Unchecked Inhibition 60.0 % 10.1128/aac.01369-06
None Unchecked Inhibition 97.0 % 10.1128/aac.01369-06
None Unchecked Kd 6000.0 nM 10.1016/j.bmc.2022.117046
None Unchecked Kd 9650.0 nM 10.1016/j.ejmech.2020.112317
None Unchecked Kq 8.22 10^11/M/s 10.1016/j.ejmech.2020.112317
None Unchecked TdeltaS 3.0 kcal/mol 10.1016/j.bmc.2022.117046

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT015809 N#Cc1cnccn1>>O=C(O)c1cnccn1 enzymemap_79508
AKRT017300 NC(=O)c1cnccn1>>O=C(O)c1cnccn1 PYRAZIN-RXN
AKRT023797 O=Cc1cnccn1>>O=C(O)c1cnccn1 retrobiocat_982