ZK-805623

Identification

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Name
ZK-805623
Accession Number
DB04432  (EXPT00266)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 398.386
Monoisotopic: 398.142856255
Chemical Formula
C20H18F2N5O2
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTrypsin-1Not AvailableHumans
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
4470378
PubChem Substance
46504634
ChemSpider
3668789
HET
623
PDB Entries
1qb6

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.00315 mg/mLALOGPS
logP1.2ALOGPS
logP3.58ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)11.34ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area132.34 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity124.97 m3·mol-1ChemAxon
Polarizability37.65 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8708
Blood Brain Barrier+0.9878
Caco-2 permeable-0.5202
P-glycoprotein substrateNon-substrate0.5973
P-glycoprotein inhibitor INon-inhibitor0.9186
P-glycoprotein inhibitor IINon-inhibitor0.9834
Renal organic cation transporterNon-inhibitor0.7237
CYP450 2C9 substrateNon-substrate0.786
CYP450 2D6 substrateNon-substrate0.8027
CYP450 3A4 substrateNon-substrate0.5943
CYP450 1A2 substrateInhibitor0.6238
CYP450 2C9 inhibitorNon-inhibitor0.8074
CYP450 2D6 inhibitorNon-inhibitor0.7665
CYP450 2C19 inhibitorNon-inhibitor0.6154
CYP450 3A4 inhibitorNon-inhibitor0.9337
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.717
Ames testNon AMES toxic0.6183
CarcinogenicityNon-carcinogens0.8655
BiodegradationNot ready biodegradable0.9944
Rat acute toxicity2.6783 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9888
hERG inhibition (predictor II)Non-inhibitor0.7263
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Diaryl ether / Phenoxy compound / Phenol ether / Polyhalopyridine / Methylpyridine / Aryl fluoride / Aryl halide / Monocyclic benzene moiety / Pyridine / Benzenoid
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

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
  1. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 06:06