ZK-806711

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
ZK-806711
Accession Number
DB03373  (EXPT00295)
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: 455.5746
Monoisotopic: 455.255934644
Chemical Formula
C27H31N6O
InChI Key
JABMRQOJSAZJAD-QRQIAZFYSA-O
InChI
InChI=1S/C27H30N6O/c1-17(28)32-11-9-23(10-12-32)34-24-7-8-25-26(15-24)33(18(2)31-25)16-19-3-4-20-5-6-21(27(29)30)14-22(20)13-19/h3-8,13-15,23,28H,9-12,16H2,1-2H3,(H3,29,30)/p+1/b28-17-
IUPAC Name
{amino[7-({6-[(1-ethanimidoylpiperidin-4-yl)oxy]-2-methyl-1H-1,3-benzodiazol-1-yl}methyl)naphthalen-2-yl]methylidene}azanium
SMILES
[H]N=C(C)N1CCC(CC1)OC1=CC2=C(C=C1)N=C(C)N2CC1=CC2=C(C=C1)C=CC(=C2)C(N)=[NH2+]

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
131704242
PubChem Substance
46506212
ChemSpider
16743797
HET
711
PDB Entries
1qbo

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 Solubility0.0152 mg/mLALOGPS
logP1.97ALOGPS
logP2.5ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)12.45ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.75 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity156.9 m3·mol-1ChemAxon
Polarizability51.67 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7456
Blood Brain Barrier+0.9607
Caco-2 permeable-0.5755
P-glycoprotein substrateSubstrate0.8996
P-glycoprotein inhibitor INon-inhibitor0.7965
P-glycoprotein inhibitor IIInhibitor0.5942
Renal organic cation transporterInhibitor0.8658
CYP450 2C9 substrateNon-substrate0.8023
CYP450 2D6 substrateNon-substrate0.5558
CYP450 3A4 substrateSubstrate0.6227
CYP450 1A2 substrateNon-inhibitor0.6704
CYP450 2C9 inhibitorNon-inhibitor0.9098
CYP450 2D6 inhibitorNon-inhibitor0.5133
CYP450 2C19 inhibitorNon-inhibitor0.7664
CYP450 3A4 inhibitorNon-inhibitor0.6207
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8077
Ames testNon AMES toxic0.7042
CarcinogenicityNon-carcinogens0.9388
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7660 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5937
hERG inhibition (predictor II)Inhibitor0.7528
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 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

Classification
Not classified

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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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 August 02, 2019 07:17