Bis(5-Amidino-Benzimidazolyl)Methane
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Identification
- Generic Name
- Bis(5-Amidino-Benzimidazolyl)Methane
- DrugBank Accession Number
- DB01705
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 335.3864
Monoisotopic: 335.173267648 - Chemical Formula
- C17H19N8
- 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 UBotulinum neurotoxin type B Not Available Clostridium botulinum - 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 / Hydrocarbon derivatives / Organic cations
- Substituents
- Amidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Carboximidamide / Carboxylic acid amidine / Heteroaromatic compound / Hydrocarbon derivative
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QZKOOEFIMWKZPK-UHFFFAOYSA-Q
- InChI
- InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+3
- IUPAC Name
- {[2-({6-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)-1H-1,3-benzodiazol-6-yl](azaniumyl)methylidene}azanium
- SMILES
- NC(=[NH2+])C1=CC2=C(C=C1)N=C(CC1=NC3=C(N1)C=C(C=C3)C([NH3+])=[NH2+])N2
References
- General References
- Not Available
- External Links
- PDB Entries
- 1c1s / 1c1t / 1c1v / 1g9a / 1g9b / 1g9c / 1g9d / 1xug / 1xuk
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 0.00536 mg/mL ALOGPS logP 0.64 ALOGPS logP -0.22 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 10.94 Chemaxon pKa (Strongest Basic) 11.3 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 162.2 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 128.76 m3·mol-1 Chemaxon Polarizability 37.25 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8106 Blood Brain Barrier + 0.8706 Caco-2 permeable - 0.8728 P-glycoprotein substrate Substrate 0.5405 P-glycoprotein inhibitor I Non-inhibitor 0.946 P-glycoprotein inhibitor II Non-inhibitor 0.714 Renal organic cation transporter Inhibitor 0.5 CYP450 2C9 substrate Non-substrate 0.7882 CYP450 2D6 substrate Non-substrate 0.7463 CYP450 3A4 substrate Non-substrate 0.7342 CYP450 1A2 substrate Inhibitor 0.559 CYP450 2C9 inhibitor Non-inhibitor 0.7089 CYP450 2D6 inhibitor Non-inhibitor 0.6986 CYP450 2C19 inhibitor Non-inhibitor 0.7408 CYP450 3A4 inhibitor Inhibitor 0.6154 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6071 Ames test Non AMES toxic 0.7282 Carcinogenicity Non-carcinogens 0.9012 Biodegradation Not ready biodegradable 0.9941 Rat acute toxicity 2.5450 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9812 hERG inhibition (predictor II) Non-inhibitor 0.7775
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]- 174.83156 predictedDeepCCS 1.0 (2019) [M+H]+ 177.18954 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.28268 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]
2. DetailsBotulinum neurotoxin type B
- Kind
- Protein
- Organism
- Clostridium botulinum
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Botulinum toxin acts by inhibiting neurotransmitter release. It binds to peripheral neuronal synapses, is internalized and moves by retrograde transport up the axon into the spinal cord where it ca...
- Gene Name
- botB
- Uniprot ID
- P10844
- Uniprot Name
- Botulinum neurotoxin type B
- Molecular Weight
- 150801.16 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51