4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid
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Identification
- Generic Name
- 4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid
- DrugBank Accession Number
- DB02829
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 252.2466
Monoisotopic: 252.098430951 - Chemical Formula
- C11H14N3O4
- 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
- Alpha amino acid amides / Acetanilides / N-acetylarylamines / Benzoic acids / Benzoyl derivatives / Acetamides / Secondary carboxylic acid amides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids show 6 more
- Substituents
- Acetamide / Acetanilide / Acylaminobenzoic acid or derivatives / Alpha-amino acid amide / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Anilide / Aromatic homomonocyclic compound show 20 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
- FJGXEWVOOHZQDN-UHFFFAOYSA-O
- InChI
- InChI=1S/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p+1
- IUPAC Name
- [(5-carboxy-2-acetamidophenyl)carbamoyl]methanaminium
- SMILES
- CC(=O)NC1=CC=C(C=C1NC(=O)C[NH3+])C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1inh
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 0.229 mg/mL ALOGPS logP -1.2 ALOGPS logP -3.1 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 4.02 Chemaxon pKa (Strongest Basic) 7.98 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 123.14 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 77.69 m3·mol-1 Chemaxon Polarizability 25.1 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9065 Blood Brain Barrier + 0.664 Caco-2 permeable - 0.6486 P-glycoprotein substrate Substrate 0.511 P-glycoprotein inhibitor I Non-inhibitor 0.972 P-glycoprotein inhibitor II Non-inhibitor 0.993 Renal organic cation transporter Non-inhibitor 0.9614 CYP450 2C9 substrate Non-substrate 0.7655 CYP450 2D6 substrate Non-substrate 0.862 CYP450 3A4 substrate Non-substrate 0.697 CYP450 1A2 substrate Non-inhibitor 0.914 CYP450 2C9 inhibitor Non-inhibitor 0.9425 CYP450 2D6 inhibitor Non-inhibitor 0.9605 CYP450 2C19 inhibitor Non-inhibitor 0.8489 CYP450 3A4 inhibitor Non-inhibitor 0.982 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.986 Ames test Non AMES toxic 0.6829 Carcinogenicity Non-carcinogens 0.7867 Biodegradation Ready biodegradable 0.6844 Rat acute toxicity 1.8554 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9824 hERG inhibition (predictor II) Non-inhibitor 0.978
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0kal-6920000000-d84322d25ba184606c38 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]- 152.86278 predictedDeepCCS 1.0 (2019) [M+H]+ 155.22078 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.31392 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52