Bis-Benzamidine
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Identification
- Generic Name
- Bis-Benzamidine
- DrugBank Accession Number
- DB02081
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 376.4946
Monoisotopic: 376.226311538 - Chemical Formula
- C23H28N4O
- 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Not Available
- Direct Parent
- Benzene and substituted derivatives
- Alternative Parents
- Cyclic ketones / Carboximidamides / Carboxamidines / Organic oxides / Hydrocarbon derivatives
- Substituents
- Amidine / Aromatic homomonocyclic compound / Carbonyl group / Carboximidamide / Carboxylic acid amidine / Cyclic ketone / Hydrocarbon derivative / Ketone / Monocyclic benzene moiety / Organic nitrogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BXYGSMRTHHSAHZ-PMACEKPBSA-N
- InChI
- InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m0/s1
- IUPAC Name
- 4-{[(1S,3S)-3-[(4-carbamimidoylphenyl)methyl]-2-oxocycloheptyl]methyl}benzene-1-carboximidamide
- SMILES
- [H][C@@]1(CC2=CC=C(C=C2)C(N)=N)CCCC[C@@]([H])(CC2=CC=C(C=C2)C(N)=N)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753851
- PubChem Substance
- 46504495
- ChemSpider
- 16743856
- ZINC
- ZINC000012501570
- PDBe Ligand
- BBA
- PDB Entries
- 1a5h / 1v2n / 3plp
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 0.0058 mg/mL ALOGPS logP 2.9 ALOGPS logP 4.02 Chemaxon logS -4.8 ALOGPS pKa (Strongest Basic) 11.8 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 116.81 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 134.73 m3·mol-1 Chemaxon Polarizability 42.1 Å3 Chemaxon Number of Rings 3 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 + 0.9326 Blood Brain Barrier + 0.9107 Caco-2 permeable - 0.6541 P-glycoprotein substrate Non-substrate 0.5411 P-glycoprotein inhibitor I Non-inhibitor 0.8033 P-glycoprotein inhibitor II Non-inhibitor 0.7294 Renal organic cation transporter Inhibitor 0.5633 CYP450 2C9 substrate Non-substrate 0.7102 CYP450 2D6 substrate Non-substrate 0.7835 CYP450 3A4 substrate Non-substrate 0.7282 CYP450 1A2 substrate Non-inhibitor 0.8062 CYP450 2C9 inhibitor Non-inhibitor 0.7713 CYP450 2D6 inhibitor Non-inhibitor 0.7946 CYP450 2C19 inhibitor Non-inhibitor 0.7567 CYP450 3A4 inhibitor Non-inhibitor 0.7875 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6436 Ames test Non AMES toxic 0.773 Carcinogenicity Non-carcinogens 0.8726 Biodegradation Not ready biodegradable 0.9942 Rat acute toxicity 2.4696 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9089 hERG inhibition (predictor II) Non-inhibitor 0.7836
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-0009000000-25d7cd6bf379ac706fb8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-ea14030a4f1027f00ac7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-0009000000-b0c213a520772b369fec Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0029000000-f980ac011419d427251a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxu-0908000000-d929cf33c17bc4e546b2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052g-4329000000-7938037aface8c0652b0 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]- 191.56944 predictedDeepCCS 1.0 (2019) [M+H]+ 193.96501 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.92696 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