ZK-806711

Identification

Generic Name
ZK-806711
DrugBank Accession Number
DB03373
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 455.5746
Monoisotopic: 455.255934644
Chemical Formula
C27H31N6O
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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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

Adverse Effects
Medicalerrors
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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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Not Available
Direct Parent
Naphthalenes
Alternative Parents
Benzimidazoles / Alkyl aryl ethers / Piperidines / N-substituted imidazoles / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
show 1 more
Substituents
Alkyl aryl ether / Amidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzimidazole / Carboximidamide / Carboxylic acid amidine / Ether / Heteroaromatic compound
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
piperidines, carboxamidine, naphthalenes, benzimidazoles (CHEBI:40295)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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+]

References

General References
Not Available
PubChem Compound
131704242
PubChem Substance
46506212
ChemSpider
16743797
PDBe Ligand
711
PDB Entries
1qbo

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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

Targets

Drugtargets
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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]
  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. [Article]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52