[4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE

Identification

Name
[4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE
Accession Number
DB07853
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: 381.4332
Monoisotopic: 381.170193643
Chemical Formula
C22H19N7
InChI Key
AWMNWCNUTIFHRJ-SZLGDNHQSA-N
InChI
InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13-15H,7-8,11H2,(H2,25,26,27,28,29)/b24-16-/t14-/m0/s1
IUPAC Name
2-[4-({4-[(5-cyclopropyl-2,3-dihydro-1H-pyrazol-3-ylidene)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile
SMILES
[H]C1(CC#N)C=CC(C=C1)=NC1=NC2=CC=CC=C2C(N=C2NNC(=C2)C2CC2)=N1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USTE20-like serine/threonine-protein kinaseNot AvailableHuman
UCalcium/calmodulin-dependent protein kinase type II subunit deltaNot AvailableHuman
USerine/threonine-protein kinase MST4Not AvailableHuman
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
46937100
PubChem Substance
99444324
HET
GVD
PDB Entries
2uv2 / 2vn9 / 3ggf / 3soc

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 Solubility0.0435 mg/mLALOGPS
logP3.04ALOGPS
logP3.87ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.1ChemAxon
pKa (Strongest Basic)5.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area98.35 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity139.93 m3·mol-1ChemAxon
Polarizability42.05 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9955
Blood Brain Barrier+0.9131
Caco-2 permeable-0.5783
P-glycoprotein substrateNon-substrate0.5092
P-glycoprotein inhibitor INon-inhibitor0.6757
P-glycoprotein inhibitor IIInhibitor0.6917
Renal organic cation transporterNon-inhibitor0.5167
CYP450 2C9 substrateNon-substrate0.8225
CYP450 2D6 substrateNon-substrate0.7947
CYP450 3A4 substrateNon-substrate0.5791
CYP450 1A2 substrateInhibitor0.7969
CYP450 2C9 inhibitorNon-inhibitor0.5962
CYP450 2D6 inhibitorNon-inhibitor0.7324
CYP450 2C19 inhibitorNon-inhibitor0.5871
CYP450 3A4 inhibitorInhibitor0.6765
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8018
Ames testNon AMES toxic0.5929
CarcinogenicityNon-carcinogens0.8754
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6132 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.711
hERG inhibition (predictor II)Non-inhibitor0.8086
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
Human
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Mediates apoptosis and actin stress fiber dissolution.
Gene Name
SLK
Uniprot ID
Q9H2G2
Uniprot Name
STE20-like serine/threonine-protein kinase
Molecular Weight
142693.96 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Titin binding
Specific Function
Calcium/calmodulin-dependent protein kinase involved in the regulation of Ca(2+) homeostatis and excitation-contraction coupling (ECC) in heart by targeting ion channels, transporters and accessory...
Gene Name
CAMK2D
Uniprot ID
Q13557
Uniprot Name
Calcium/calmodulin-dependent protein kinase type II subunit delta
Molecular Weight
56368.94 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Mediator of cell growth. Modulates apoptosis.
Gene Name
STK26
Uniprot ID
Q9P289
Uniprot Name
Serine/threonine-protein kinase 26
Molecular Weight
46528.395 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 September 15, 2010 15:26 / Updated on December 01, 2017 15:56