ZK-805623
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Identification
- Generic Name
- ZK-805623
- DrugBank Accession Number
- DB04432
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 398.386
Monoisotopic: 398.142856255 - Chemical Formula
- C20H18F2N5O2
- 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 diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Ethers
- Direct Parent
- Diarylethers
- Alternative Parents
- Polyhalopyridines / Phenoxy compounds / Phenol ethers / Methylpyridines / Aryl fluorides / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- Amidine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carboximidamide / Carboxylic acid amidine / Diaryl ether / Heteroaromatic compound show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZXIHYCYAQUQHSG-UHFFFAOYSA-O
- InChI
- InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+1
- IUPAC Name
- 2,6-bis(3-carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridin-1-ium
- SMILES
- CC1=C(F)C(OC2=CC(=CC=C2)C(N)=N)=[NH+]C(OC2=CC=CC(=C2)C(N)=N)=C1F
References
- General References
- Not Available
- External Links
- PDB Entries
- 1qb6
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 0.00315 mg/mL ALOGPS logP 1.2 ALOGPS logP 3.58 Chemaxon logS -5.1 ALOGPS pKa (Strongest Basic) 11.34 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 132.34 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 124.97 m3·mol-1 Chemaxon Polarizability 37.65 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8708 Blood Brain Barrier + 0.9878 Caco-2 permeable - 0.5202 P-glycoprotein substrate Non-substrate 0.5973 P-glycoprotein inhibitor I Non-inhibitor 0.9186 P-glycoprotein inhibitor II Non-inhibitor 0.9834 Renal organic cation transporter Non-inhibitor 0.7237 CYP450 2C9 substrate Non-substrate 0.786 CYP450 2D6 substrate Non-substrate 0.8027 CYP450 3A4 substrate Non-substrate 0.5943 CYP450 1A2 substrate Inhibitor 0.6238 CYP450 2C9 inhibitor Non-inhibitor 0.8074 CYP450 2D6 inhibitor Non-inhibitor 0.7665 CYP450 2C19 inhibitor Non-inhibitor 0.6154 CYP450 3A4 inhibitor Non-inhibitor 0.9337 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.717 Ames test Non AMES toxic 0.6183 Carcinogenicity Non-carcinogens 0.8655 Biodegradation Not ready biodegradable 0.9944 Rat acute toxicity 2.6783 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9888 hERG inhibition (predictor II) Non-inhibitor 0.7263
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01rt-1149000000-5e059f6d9ccfe1170440 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]- 183.52061 predictedDeepCCS 1.0 (2019) [M+H]+ 185.91618 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.8287 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
- 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