Identification
- Generic Name
- bis(5-amidino-benzimidazolyl)methanone zinc
- DrugBank Accession Number
- DB03443
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for bis(5-amidino-benzimidazolyl)methanone zinc (DB03443)
- Weight
- Average: 415.787
Monoisotopic: 414.089503816 - Chemical Formula
- C17H18N8OZn
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZZTKUHCUDLEGEN-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H18N8O.Zn/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;/h1-6,14-15H,18-21H2,(H,22,24)(H,23,25);/q;+2
- IUPAC Name
- 7,17-bis(diaminomethyl)-12-oxo-1lambda5,3lambda5,10,14-tetraaza-2-zincapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,20}]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene-1,3-bis(ylium)
- SMILES
- NC(N)C1=CC2=C(C=C1)[N+]1=C(N2)C(=O)C2=[N+]([Zn]1)C1=C(N2)C=C(C=C1)C(N)N
References
- General References
- Not Available
- External Links
- PDB Entries
- 1xuj
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 0.0112 mg/mL ALOGPS logP -1.8 ALOGPS logP -12 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 3.91 Chemaxon pKa (Strongest Basic) 7.93 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 160.49 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 97.85 m3·mol-1 Chemaxon Polarizability 41.35 Å3 Chemaxon Number of Rings 5 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 + 1.0 Blood Brain Barrier + 0.9582 Caco-2 permeable + 0.5081 P-glycoprotein substrate Non-substrate 0.5891 P-glycoprotein inhibitor I Non-inhibitor 0.8334 P-glycoprotein inhibitor II Non-inhibitor 0.6585 Renal organic cation transporter Non-inhibitor 0.7384 CYP450 2C9 substrate Non-substrate 0.7894 CYP450 2D6 substrate Non-substrate 0.838 CYP450 3A4 substrate Non-substrate 0.6815 CYP450 1A2 substrate Inhibitor 0.6982 CYP450 2C9 inhibitor Non-inhibitor 0.6362 CYP450 2D6 inhibitor Non-inhibitor 0.7941 CYP450 2C19 inhibitor Inhibitor 0.7056 CYP450 3A4 inhibitor Non-inhibitor 0.5324 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8152 Ames test AMES toxic 0.5874 Carcinogenicity Non-carcinogens 0.9125 Biodegradation Not ready biodegradable 0.9898 Rat acute toxicity 2.3773 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9668 hERG inhibition (predictor II) Non-inhibitor 0.7398
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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- 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