4-{[1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl]-Amino}-Benzamidine
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Identification
- Generic Name
- 4-{[1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl]-Amino}-Benzamidine
- DrugBank Accession Number
- DB02354
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 423.5129
Monoisotopic: 423.217143835 - Chemical Formula
- C25H25N7
- 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
- Phenylalkylamines / Aniline and substituted anilines / Secondary alkylarylamines / N-substituted imidazoles / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Amidine / Amine / Aniline or substituted anilines / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Carboximidamide
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IRKPNOLLMNHSOU-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27)
- IUPAC Name
- 4-[({1-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)amino]benzene-1-carboximidamide
- SMILES
- CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(CN1C(C)=NC3=C1C=CC=C3)=C2
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 0.0447 mg/mL ALOGPS logP 4.68 ALOGPS logP 3.03 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 18.16 Chemaxon pKa (Strongest Basic) 12.52 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 97.54 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 138.53 m3·mol-1 Chemaxon Polarizability 48.71 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9554 Blood Brain Barrier + 0.9294 Caco-2 permeable + 0.5296 P-glycoprotein substrate Substrate 0.7281 P-glycoprotein inhibitor I Non-inhibitor 0.8573 P-glycoprotein inhibitor II Inhibitor 0.6767 Renal organic cation transporter Inhibitor 0.7598 CYP450 2C9 substrate Non-substrate 0.7664 CYP450 2D6 substrate Non-substrate 0.6814 CYP450 3A4 substrate Non-substrate 0.5495 CYP450 1A2 substrate Inhibitor 0.6161 CYP450 2C9 inhibitor Non-inhibitor 0.8527 CYP450 2D6 inhibitor Inhibitor 0.5255 CYP450 2C19 inhibitor Non-inhibitor 0.5451 CYP450 3A4 inhibitor Non-inhibitor 0.619 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5489 Ames test AMES toxic 0.534 Carcinogenicity Non-carcinogens 0.8458 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6115 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9464 hERG inhibition (predictor II) Inhibitor 0.5402
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-cbb3146f823e01a8603c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0121900000-99c5880d3708d3c355e2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0000900000-c1e4ee2586ea24db2217 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00e9-0306900000-f546d1ead72c874cc7fb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-056s-0890600000-013dd1f4c3912bbb0253 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-5619100000-e58a42f5303d1be20422 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]- 199.75616 predictedDeepCCS 1.0 (2019) [M+H]+ 202.13234 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.20732 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 July 02, 2020 13:15