Acid yellow 54 free acid
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Identification
- Generic Name
- Acid yellow 54 free acid
- DrugBank Accession Number
- DB03442
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 496.471
Monoisotopic: 496.03586951 - Chemical Formula
- C18H16N4O9S2
- Synonyms
- 2-(5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1H-pyrazol-4-ylazo)-4-sulfobenzoic acid
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBifunctional purine biosynthesis protein PURH Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 4-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 4-position of the benzene group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonic acids and derivatives
- Direct Parent
- 4-sulfobenzoic acids
- Alternative Parents
- Phenylpyrazoles / 1-sulfo,2-unsubstituted aromatic compounds / Benzenesulfonyl compounds / Benzoic acids / Benzoyl derivatives / Toluenes / Sulfonyls / Organosulfonic acids / Heteroaromatic compounds / Azo compounds show 8 more
- Substituents
- 1-sulfo,2-unsubstituted aromatic compound / 4-sulfobenzoic acid / Aromatic heteromonocyclic compound / Arylsulfonic acid or derivatives / Azacycle / Azo compound / Azole / Benzenesulfonyl group / Benzoic acid / Benzoic acid or derivatives show 23 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 83Y199VAOL
- CAS number
- 68957-71-1
- InChI Key
- NOQURKNIKJDEPW-FMQUCBEESA-N
- InChI
- InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,23H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+
- IUPAC Name
- 2-[(1E)-2-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1H-pyrazol-4-yl]diazen-1-yl]-4-sulfobenzoic acid
- SMILES
- CC1=NN(C(O)=C1\N=N\C1=CC(=CC=C1C(O)=O)S(O)(=O)=O)C1=C(C)C=C(C=C1)S(O)(=O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1thz
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.156 mg/mL ALOGPS logP -0.35 ALOGPS logP -1.9 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) -2.8 Chemaxon pKa (Strongest Basic) 1.48 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 208.81 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 118.11 m3·mol-1 Chemaxon Polarizability 47.15 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.892 Blood Brain Barrier - 0.6387 Caco-2 permeable - 0.5932 P-glycoprotein substrate Non-substrate 0.8738 P-glycoprotein inhibitor I Non-inhibitor 0.8755 P-glycoprotein inhibitor II Non-inhibitor 0.9128 Renal organic cation transporter Non-inhibitor 0.9281 CYP450 2C9 substrate Non-substrate 0.5463 CYP450 2D6 substrate Non-substrate 0.8274 CYP450 3A4 substrate Non-substrate 0.5931 CYP450 1A2 substrate Non-inhibitor 0.8194 CYP450 2C9 inhibitor Non-inhibitor 0.665 CYP450 2D6 inhibitor Non-inhibitor 0.8603 CYP450 2C19 inhibitor Non-inhibitor 0.8047 CYP450 3A4 inhibitor Non-inhibitor 0.9376 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8857 Ames test Non AMES toxic 0.805 Carcinogenicity Carcinogens 0.9149 Biodegradation Not ready biodegradable 0.9856 Rat acute toxicity 2.2670 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9926 hERG inhibition (predictor II) Non-inhibitor 0.7681
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-df900a97e73aa26353c8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00r2-0220900000-4adb16196d049a213393 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004j-0001900000-1cce1684c0bce62022dc Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0010900000-66bd96e795d0c070324f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-06ds-0029100000-057f2141eab5fcb5a1af Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00lr-5931000000-4eeb1be4fa0a8c2a0d6f Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 198.26016 predictedDeepCCS 1.0 (2019) [M+H]+ 200.65572 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.56825 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein homodimerization activity
- Specific Function
- Bifunctional enzyme that catalyzes 2 steps in purine biosynthesis.Promotes insulin receptor/INSR autophosphorylation and is involved in INSR internalization (PubMed:25687571).
- Gene Name
- ATIC
- Uniprot ID
- P31939
- Uniprot Name
- Bifunctional purine biosynthesis protein PURH
- Molecular Weight
- 64615.255 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52