2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]iminocyclohexa-2,5-dien-1-yl]acetonitrile
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Identification
- Generic Name
- 2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]iminocyclohexa-2,5-dien-1-yl]acetonitrile
- DrugBank Accession Number
- DB07853
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 381.4332
Monoisotopic: 381.170193643 - Chemical Formula
- C22H19N7
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USTE20-like serine/threonine-protein kinase Not Available Humans UCalcium/calmodulin-dependent protein kinase type II subunit delta Not Available Humans USerine/threonine-protein kinase MST4 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AWMNWCNUTIFHRJ-JLPGSUDCSA-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-
- IUPAC Name
- 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile
- SMILES
- N#CCC1C=CC(C=C1)=NC1=NC2=CC=CC=C2C(NC2=NNC(=C2)C2CC2)=N1
References
Clinical Trials
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
Property Value Source Water Solubility 0.0193 mg/mL ALOGPS logP 4.44 ALOGPS logP 4.8 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 9.59 Chemaxon pKa (Strongest Basic) 3.43 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 102.64 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 116.81 m3·mol-1 Chemaxon Polarizability 41.81 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9955 Blood Brain Barrier + 0.9131 Caco-2 permeable - 0.5783 P-glycoprotein substrate Non-substrate 0.5092 P-glycoprotein inhibitor I Non-inhibitor 0.6757 P-glycoprotein inhibitor II Inhibitor 0.6917 Renal organic cation transporter Non-inhibitor 0.5167 CYP450 2C9 substrate Non-substrate 0.8225 CYP450 2D6 substrate Non-substrate 0.7947 CYP450 3A4 substrate Non-substrate 0.5791 CYP450 1A2 substrate Inhibitor 0.7969 CYP450 2C9 inhibitor Non-inhibitor 0.5962 CYP450 2D6 inhibitor Non-inhibitor 0.7324 CYP450 2C19 inhibitor Non-inhibitor 0.5871 CYP450 3A4 inhibitor Inhibitor 0.6765 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8018 Ames test Non AMES toxic 0.5929 Carcinogenicity Non-carcinogens 0.8754 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6132 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.711 hERG inhibition (predictor II) Non-inhibitor 0.8086
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-32c3f1857331ddd7eb33 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-312b5e8d118cc234c2dc Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-8525e65d45513c9bf7a0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0329000000-78cd833b0cfb0368be05 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-003r-0209000000-1b3acb6fa42cdc46c174 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05gi-0397000000-6099e06cd4596409415d Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.1974 predictedDeepCCS 1.0 (2019) [M+H]+ 184.5554 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.54996 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- 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
- 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]
- Kind
- Protein
- Organism
- Humans
- 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
- 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]
3. DetailsSerine/threonine-protein kinase MST4
- Kind
- Protein
- Organism
- Humans
- 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
- 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 at September 15, 2010 21:26 / Updated at June 12, 2020 16:52