Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone Hydrate
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Identification
- Generic Name
- Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone Hydrate
- DrugBank Accession Number
- DB04301
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 366.3772
Monoisotopic: 366.15527186 - Chemical Formula
- C17H18N8O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrypsin-1 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
- Benzenoids / Imidazoles / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives / Aromatic alcohols / Organic cations
- Substituents
- Amidine / Aromatic alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Carboximidamide / Carboxylic acid amidine / Heteroaromatic compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZLAHDRAQCSQPOC-UHFFFAOYSA-P
- InChI
- InChI=1S/C17H16N8O2/c18-13(19)7-1-3-9-11(5-7)24-15(22-9)17(26,27)16-23-10-4-2-8(14(20)21)6-12(10)25-16/h1-6,26-27H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2
- IUPAC Name
- [azaniumyl({2-[(6-carbamimidoyl-1H-1,3-benzodiazol-2-yl)dihydroxymethyl]-1H-1,3-benzodiazol-6-yl})methylidene]azanium
- SMILES
- NC(=N)C1=CC2=C(C=C1)N=C(N2)C(O)(O)C1=NC2=C(N1)C=C(C=C2)C([NH3+])=[NH2+]
References
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 0.0357 mg/mL ALOGPS logP 0.25 ALOGPS logP -2.6 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 8.55 Chemaxon pKa (Strongest Basic) 12.46 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 200.92 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 130.84 m3·mol-1 Chemaxon Polarizability 38.78 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6077 Blood Brain Barrier + 0.7966 Caco-2 permeable - 0.7471 P-glycoprotein substrate Non-substrate 0.5335 P-glycoprotein inhibitor I Non-inhibitor 0.9827 P-glycoprotein inhibitor II Non-inhibitor 0.9199 Renal organic cation transporter Non-inhibitor 0.8028 CYP450 2C9 substrate Non-substrate 0.7679 CYP450 2D6 substrate Non-substrate 0.7959 CYP450 3A4 substrate Non-substrate 0.7371 CYP450 1A2 substrate Non-inhibitor 0.7016 CYP450 2C9 inhibitor Non-inhibitor 0.8519 CYP450 2D6 inhibitor Non-inhibitor 0.8558 CYP450 2C19 inhibitor Non-inhibitor 0.7515 CYP450 3A4 inhibitor Non-inhibitor 0.8295 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8585 Ames test Non AMES toxic 0.6677 Carcinogenicity Non-carcinogens 0.899 Biodegradation Not ready biodegradable 0.9829 Rat acute toxicity 2.7083 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9944 hERG inhibition (predictor II) Non-inhibitor 0.8003
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 183.32808 predictedDeepCCS 1.0 (2019) [M+H]+ 185.72397 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.63649 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTrypsin-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
- Gene Name
- PRSS1
- Uniprot ID
- P07477
- Uniprot Name
- Trypsin-1
- Molecular Weight
- 26557.88 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