Zk-806450

Identification

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Name
Zk-806450
Accession Number
DB02112  (EXPT00320)
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: 489.6107
Monoisotopic: 489.252860639
Chemical Formula
C31H31N5O
InChI Key
DZLGSWPXZYDHBD-UHFFFAOYSA-N
InChI
InChI=1S/C31H31N5O/c1-20(32)35-14-12-25(13-15-35)37-26-10-11-28-27-4-2-3-5-29(27)36(30(28)18-26)19-21-6-7-22-8-9-23(31(33)34)17-24(22)16-21/h2-11,16-18,25,32H,12-15,19H2,1H3,(H3,33,34)
IUPAC Name
7-({2-[(1-ethanimidoylpiperidin-4-yl)oxy]-9H-carbazol-9-yl}methyl)naphthalene-2-carboximidamide
SMILES
CC(=N)N1CCC(CC1)OC1=CC=C2C(=C1)N(CC1=CC=C3C=CC(=CC3=C1)C(N)=N)C1=C2C=CC=C1

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
448062
PubChem Substance
46508622
ChemSpider
21542324
BindingDB
17281
ChEMBL
CHEMBL369251
HET
806

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 Solubility0.0121 mg/mLALOGPS
logP5.12ALOGPS
logP4.21ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)12.45ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area91.12 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity170.16 m3·mol-1ChemAxon
Polarizability56.48 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9849
Blood Brain Barrier+0.9874
Caco-2 permeable-0.6291
P-glycoprotein substrateSubstrate0.8621
P-glycoprotein inhibitor INon-inhibitor0.709
P-glycoprotein inhibitor IIInhibitor0.5821
Renal organic cation transporterInhibitor0.9104
CYP450 2C9 substrateNon-substrate0.7481
CYP450 2D6 substrateNon-substrate0.5337
CYP450 3A4 substrateSubstrate0.5432
CYP450 1A2 substrateNon-inhibitor0.6563
CYP450 2C9 inhibitorNon-inhibitor0.9124
CYP450 2D6 inhibitorNon-inhibitor0.6325
CYP450 2C19 inhibitorNon-inhibitor0.7989
CYP450 3A4 inhibitorNon-inhibitor0.825
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7991
Ames testNon AMES toxic0.6515
CarcinogenicityNon-carcinogens0.9523
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7624 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.589
hERG inhibition (predictor II)Inhibitor0.6357
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

Description
This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Carbazoles
Direct Parent
Carbazoles
Alternative Parents
Naphthalenes / N-alkylindoles / Indoles / Alkyl aryl ethers / Substituted pyrroles / Piperidines / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds
show 2 more
Substituents
Carbazole / N-alkylindole / Naphthalene / Indole / Alkyl aryl ether / Piperidine / Substituted pyrrole / Benzenoid / Heteroaromatic compound / Pyrrole
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Details
1. Trypsin-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
  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 June 04, 2019 05:28