Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 4-guanidinobenzoic acid
- DrugBank Accession Number
- DB02459
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-guanidinobenzoic acid (DB02459)
- Weight
- Average: 179.176
Monoisotopic: 179.069476547 - Chemical Formula
- C8H9N3O2
- Synonyms
- 4-Guanidino-benzoic acid
- p-guanidinobenzoic acid
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UComplement factor B 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
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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 guanidinobenzoic acids. These are aromatic compounds containing a guanidine group linked to the benzene ring of a benzoic acid.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Guanidinobenzoic acids
- Alternative Parents
- Benzoic acids / Benzoyl derivatives / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Benzoic acid / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Guanidine / Guanidinobenzoic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic 1,3-dipolar compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- guanidines, benzoic acids (CHEBI:125204)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 16060-65-4
- InChI Key
- SXTSBZBQQRIYCU-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
- IUPAC Name
- 4-carbamimidamidobenzoic acid
- SMILES
- NC(=N)NC1=CC=C(C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 159772
- PubChem Substance
- 46505393
- ChemSpider
- 140479
- BindingDB
- 50014341
- ChEBI
- 125204
- ChEMBL
- CHEMBL20767
- ZINC
- ZINC000000155851
- PDBe Ligand
- GBS
- PDB Entries
- 1gbt / 1rtk / 2ah4 / 3dfl / 3rxj / 6zov / 7dzd / 7meq / 7vm4 / 7vm5 … show 5 more
Clinical Trials
- Clinical Trials
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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 0.92 mg/mL ALOGPS logP -0.34 ALOGPS logP -1 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 4.02 Chemaxon pKa (Strongest Basic) 10.26 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 99.2 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 59.45 m3·mol-1 Chemaxon Polarizability 17.62 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 + 0.9008 Blood Brain Barrier + 0.7562 Caco-2 permeable - 0.5614 P-glycoprotein substrate Non-substrate 0.7857 P-glycoprotein inhibitor I Non-inhibitor 0.988 P-glycoprotein inhibitor II Non-inhibitor 0.9457 Renal organic cation transporter Non-inhibitor 0.8354 CYP450 2C9 substrate Non-substrate 0.7827 CYP450 2D6 substrate Non-substrate 0.8008 CYP450 3A4 substrate Non-substrate 0.8333 CYP450 1A2 substrate Non-inhibitor 0.9621 CYP450 2C9 inhibitor Non-inhibitor 0.922 CYP450 2D6 inhibitor Non-inhibitor 0.9727 CYP450 2C19 inhibitor Non-inhibitor 0.9725 CYP450 3A4 inhibitor Non-inhibitor 0.9369 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9933 Ames test Non AMES toxic 0.7786 Carcinogenicity Non-carcinogens 0.6834 Biodegradation Not ready biodegradable 0.6668 Rat acute toxicity 2.0894 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.977 hERG inhibition (predictor II) Non-inhibitor 0.9841
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 137.83809 predictedDeepCCS 1.0 (2019) [M-H]- 137.83809 predictedDeepCCS 1.0 (2019) [M+H]+ 141.66542 predictedDeepCCS 1.0 (2019) [M+H]+ 141.66542 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.94827 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.94827 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Factor B which is part of the alternate pathway of the complement system is cleaved by factor D into 2 fragments: Ba and Bb. Bb, a serine protease, then combines with complement factor 3b to generate the C3 or C5 convertase. It has also been implicated in proliferation and differentiation of preactivated B-lymphocytes, rapid spreading of peripheral blood monocytes, stimulation of lymphocyte blastogenesis and lysis of erythrocytes. Ba inhibits the proliferation of preactivated B-lymphocytes
- Specific Function
- complement binding
- Gene Name
- CFB
- Uniprot ID
- P00751
- Uniprot Name
- Complement factor B
- Molecular Weight
- 85532.325 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17