Bis(5-Amidino-2-Benzimidazolyl)Methanone
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Identification
- Generic Name
- Bis(5-Amidino-2-Benzimidazolyl)Methanone
- DrugBank Accession Number
- DB01876
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 346.3461
Monoisotopic: 346.12905711 - Chemical Formula
- C17H14N8O
- 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
- Aryl ketones / Benzenoids / Imidazoles / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Amidine / Aromatic heteropolycyclic compound / Aryl ketone / 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
- VVVXDHROXQUONB-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
- IUPAC Name
- 2-(6-carbamimidoyl-1H-1,3-benzodiazole-2-carbonyl)-1H-1,3-benzodiazole-5-carboximidamide
- SMILES
- NC(=N)C1=CC2=C(C=C1)N=C(N2)C(=O)C1=NC2=C(N1)C=CC(=C2)C(N)=N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2281
- PubChem Substance
- 46508532
- ChemSpider
- 2194
- ZINC
- ZINC000003871628
- PDBe Ligand
- BAO
- PDB Entries
- 1xuh / 1xui
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 0.0263 mg/mL ALOGPS logP 0.87 ALOGPS logP -3.4 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 7.47 Chemaxon pKa (Strongest Basic) 11.5 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 174.17 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 116.75 m3·mol-1 Chemaxon Polarizability 36.84 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 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 + 0.9942 Blood Brain Barrier + 0.9005 Caco-2 permeable - 0.8309 P-glycoprotein substrate Non-substrate 0.5164 P-glycoprotein inhibitor I Non-inhibitor 0.8943 P-glycoprotein inhibitor II Non-inhibitor 0.5065 Renal organic cation transporter Non-inhibitor 0.6206 CYP450 2C9 substrate Non-substrate 0.7798 CYP450 2D6 substrate Non-substrate 0.8105 CYP450 3A4 substrate Non-substrate 0.7394 CYP450 1A2 substrate Inhibitor 0.6632 CYP450 2C9 inhibitor Non-inhibitor 0.7897 CYP450 2D6 inhibitor Non-inhibitor 0.8838 CYP450 2C19 inhibitor Non-inhibitor 0.6418 CYP450 3A4 inhibitor Non-inhibitor 0.8153 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5261 Ames test Non AMES toxic 0.5506 Carcinogenicity Non-carcinogens 0.9069 Biodegradation Not ready biodegradable 0.9964 Rat acute toxicity 2.5693 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9868 hERG inhibition (predictor II) Non-inhibitor 0.8046
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000j-2906000000-dd10719b6d4a3ec0b214 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-2969da2aa9e0ee0379d7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0w2a-0049000000-db38337cb4169f0b9d83 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000t-0009000000-f6a24973eb31926af8ad Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0092000000-48ab71c0c9049e9da95e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-6963000000-5d3fae9f368ffc986670 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001r-0349000000-10a55bfb7f48874b74da 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]- 179.99983 predictedDeepCCS 1.0 (2019) [M+H]+ 182.35783 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.82185 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