Identification
Name[4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE
Accession NumberDB07853
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 381.4332
Monoisotopic: 381.170193643
Chemical FormulaC22H19N7
InChI KeyAWMNWCNUTIFHRJ-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
STE20-like serine/threonine-protein kinaseProteinunknownNot AvailableHumanQ9H2G2 details
Calcium/calmodulin-dependent protein kinase type II subunit deltaProteinunknownNot AvailableHumanQ13557 details
Serine/threonine-protein kinase 26ProteinunknownNot AvailableHumanQ9P289 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
ClassificationNot 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
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 proteins involved in Ca(2+) influx into the myocyte, Ca(2+) release from the sarcoplasmic reticulum (SR), SR Ca(2+) uptake and Na(+) and K(+) channel transport. Targets also transcription factors and...
Gene Name:
CAMK2D
Uniprot ID:
Q13557
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
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 June 11, 2017 21:12