2-Amino-1H-benzimidazol-5-ol
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Identification
- Generic Name
- 2-Amino-1H-benzimidazol-5-ol
- DrugBank Accession Number
- DB03729
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 149.15
Monoisotopic: 149.058911861 - Chemical Formula
- C7H7N3O
- Synonyms
- 5-Hydroxy-2-aminobenzimidazole
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUrokinase-type plasminogen activator 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzimidazoles
- Sub Class
- Not Available
- Direct Parent
- Benzimidazoles
- Alternative Parents
- 1-hydroxy-2-unsubstituted benzenoids / Aminoimidazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Amine / Aminoimidazole / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Heteroaromatic compound / Hydrocarbon derivative
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 51276-85-8
- InChI Key
- FNSYWIPPPFVBAV-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H7N3O/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H3,8,9,10)
- IUPAC Name
- 2-amino-1H-1,3-benzodiazol-6-ol
- SMILES
- NC1=NC2=C(N1)C=C(O)C=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 162636
- PubChem Substance
- 46505274
- ChemSpider
- 142787
- BindingDB
- 50092659
- ChEMBL
- CHEMBL126589
- ZINC
- ZINC000005117282
- PDBe Ligand
- 172
- PDB Entries
- 1fv9
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 logP 0.54 Chemaxon pKa (Strongest Acidic) 9.46 Chemaxon pKa (Strongest Basic) 8.32 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 74.93 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 41.12 m3·mol-1 Chemaxon Polarizability 14.91 Å3 Chemaxon Number of Rings 2 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 + 0.9926 Blood Brain Barrier + 0.9525 Caco-2 permeable - 0.5806 P-glycoprotein substrate Non-substrate 0.6803 P-glycoprotein inhibitor I Non-inhibitor 0.974 P-glycoprotein inhibitor II Non-inhibitor 0.9234 Renal organic cation transporter Non-inhibitor 0.8156 CYP450 2C9 substrate Non-substrate 0.8583 CYP450 2D6 substrate Non-substrate 0.7683 CYP450 3A4 substrate Non-substrate 0.7908 CYP450 1A2 substrate Inhibitor 0.56 CYP450 2C9 inhibitor Non-inhibitor 0.8776 CYP450 2D6 inhibitor Non-inhibitor 0.6987 CYP450 2C19 inhibitor Non-inhibitor 0.852 CYP450 3A4 inhibitor Non-inhibitor 0.8704 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.939 Ames test AMES toxic 0.8411 Carcinogenicity Non-carcinogens 0.9343 Biodegradation Not ready biodegradable 0.9812 Rat acute toxicity 2.3367 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7798 hERG inhibition (predictor II) Non-inhibitor 0.9326
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-1900000000-9e19a786fd43564d2b7e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-67af11683d24e992affe Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-27999f04dfa432be3585 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-6fc2ee7c65c2a9426cf8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-006t-0900000000-bacd123ba88259de58ce Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0089-9600000000-4e2a1fa278b050cb8544 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-9100000000-4833a6d284d3b2a60528 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]- 130.2184608 predictedDarkChem Lite v0.1.0 [M-H]- 128.64093 predictedDeepCCS 1.0 (2019) [M+H]+ 129.9489608 predictedDarkChem Lite v0.1.0 [M+H]+ 131.67488 predictedDeepCCS 1.0 (2019) [M+Na]+ 130.4743608 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.12114 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsUrokinase-type plasminogen activator
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Specifically cleaves the zymogen plasminogen to form the active enzyme plasmin.
- Gene Name
- PLAU
- Uniprot ID
- P00749
- Uniprot Name
- Urokinase-type plasminogen activator
- Molecular Weight
- 48507.09 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52