4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID
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Identification
- Generic Name
- 4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID
- DrugBank Accession Number
- DB08571
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 210.1867
Monoisotopic: 210.064056818 - Chemical Formula
- C9H10N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNeuraminidase Not Available Influenza A virus (strain A/Tokyo/3/1967 H2N2) - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Acylaminobenzoic acid and derivatives
- Alternative Parents
- 2'-Aminoanilides / Acetanilides / Hydroxybenzoic acid derivatives / Aminobenzoic acids / N-acetylarylamines / Benzoic acids / m-Aminophenols / Aniline and substituted anilines / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids show 11 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 2'-aminoanilide / Acetamide / Acetanilide / Acylaminobenzoic acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aminobenzoic acid show 26 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CALDTVBHJMBRTM-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H10N2O4/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13/h2-3,13H,10H2,1H3,(H,11,12)(H,14,15)
- IUPAC Name
- 3-amino-4-acetamido-5-hydroxybenzoic acid
- SMILES
- CC(=O)NC1=C(N)C=C(C=C1O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446366
- PubChem Substance
- 99445042
- ChemSpider
- 393746
- ChEMBL
- CHEMBL109005
- ZINC
- ZINC000003581100
- PDBe Ligand
- ST2
- PDB Entries
- 1ivc
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 2.82 mg/mL ALOGPS logP 0.79 ALOGPS logP -0.26 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 4.65 Chemaxon pKa (Strongest Basic) 2.16 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 112.65 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 54.86 m3·mol-1 Chemaxon Polarizability 19.97 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6709 Blood Brain Barrier - 0.7932 Caco-2 permeable - 0.7236 P-glycoprotein substrate Non-substrate 0.6521 P-glycoprotein inhibitor I Non-inhibitor 0.9807 P-glycoprotein inhibitor II Non-inhibitor 0.9955 Renal organic cation transporter Non-inhibitor 0.9775 CYP450 2C9 substrate Non-substrate 0.7632 CYP450 2D6 substrate Non-substrate 0.8067 CYP450 3A4 substrate Non-substrate 0.71 CYP450 1A2 substrate Non-inhibitor 0.842 CYP450 2C9 inhibitor Non-inhibitor 0.8928 CYP450 2D6 inhibitor Non-inhibitor 0.9744 CYP450 2C19 inhibitor Non-inhibitor 0.8905 CYP450 3A4 inhibitor Non-inhibitor 0.9512 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9749 Ames test Non AMES toxic 0.786 Carcinogenicity Non-carcinogens 0.8507 Biodegradation Not ready biodegradable 0.6097 Rat acute toxicity 1.7682 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9897 hERG inhibition (predictor II) Non-inhibitor 0.9574
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014i-2900000000-7648f0bf3be005af1fae Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-b2349846d4688b7cc5c0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014j-0920000000-f370a835bc577eb2529c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0gbc-0900000000-2604c2e0c4f3f385e09b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0avm-0930000000-faefbf632260e5c3b80e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uka-3900000000-b5be4b5e0ab08add940f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00dj-2900000000-c44182fc11b0d2c0607e 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]- 153.704295 predictedDarkChem Lite v0.1.0 [M-H]- 139.00847 predictedDeepCCS 1.0 (2019) [M+H]+ 155.621395 predictedDarkChem Lite v0.1.0 [M+H]+ 141.36647 predictedDeepCCS 1.0 (2019) [M+Na]+ 154.831495 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.4601 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsNeuraminidase
- Kind
- Protein
- Organism
- Influenza A virus (strain A/Tokyo/3/1967 H2N2)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Catalyzes the removal of terminal sialic acid residues from viral and cellular glycoconjugates. Cleaves off the terminal sialic acids on the glycosylated HA during virus budding to facilitate virus...
- Gene Name
- NA
- Uniprot ID
- P06820
- Uniprot Name
- Neuraminidase
- Molecular Weight
- 52130.36 Da
References
- 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 September 15, 2010 21:32 / Updated at June 12, 2020 16:52