[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile
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Identification
- Generic Name
- [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile
- DrugBank Accession Number
- DB07966
- 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 UProto-oncogene tyrosine-protein kinase Src 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazanaphthalenes
- Sub Class
- Benzodiazines
- Direct Parent
- Quinazolinamines
- Alternative Parents
- Benzyl cyanides / Aniline and substituted anilines / Aminopyrimidines and derivatives / Imidolactams / Pyrazoles / Heteroaromatic compounds / Secondary amines / Nitriles / Azacyclic compounds / Organopnictogen compounds show 1 more
- Substituents
- Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzyl-cyanide / Carbonitrile / Heteroaromatic compound show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NVMCVWOODOWOLT-UHFFFAOYSA-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,(H3,24,25,26,27,28,29)
- IUPAC Name
- 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile
- SMILES
- N#CCC1=CC=C(NC2=NC3=CC=CC=C3C(NC3=NNC(=C3)C3CC3)=N2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16040294
- PubChem Substance
- 99444437
- ChemSpider
- 10748004
- ZINC
- ZINC000016052549
- PDBe Ligand
- IHH
- PDB Entries
- 3f6x / 6yg5
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 0.0211 mg/mL ALOGPS logP 4.91 ALOGPS logP 4.8 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 12.75 Chemaxon pKa (Strongest Basic) 3.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 102.31 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 112.66 m3·mol-1 Chemaxon Polarizability 42.32 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9957 Blood Brain Barrier + 0.9299 Caco-2 permeable - 0.5362 P-glycoprotein substrate Non-substrate 0.5834 P-glycoprotein inhibitor I Non-inhibitor 0.8137 P-glycoprotein inhibitor II Non-inhibitor 0.773 Renal organic cation transporter Non-inhibitor 0.6537 CYP450 2C9 substrate Non-substrate 0.8678 CYP450 2D6 substrate Non-substrate 0.8257 CYP450 3A4 substrate Non-substrate 0.6189 CYP450 1A2 substrate Inhibitor 0.8082 CYP450 2C9 inhibitor Non-inhibitor 0.6601 CYP450 2D6 inhibitor Non-inhibitor 0.7267 CYP450 2C19 inhibitor Non-inhibitor 0.6349 CYP450 3A4 inhibitor Inhibitor 0.7263 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7552 Ames test Non AMES toxic 0.6589 Carcinogenicity Non-carcinogens 0.8942 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5712 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7048 hERG inhibition (predictor II) Non-inhibitor 0.7644
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-0009000000-5292198efe58a9c62d68 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-cca92b73344b1fd54503 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-b2f3c11b7dbca7692794 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0bu0-0449000000-ad3d6eed4aeac4c9ad91 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0apl-0209000000-e256b2a263c6a1efcb9f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05fr-0495000000-2992abb7997bc439439c 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]- 192.94325 predictedDeepCCS 1.0 (2019) [M+H]+ 195.30127 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.98038 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Sh3/sh2 adaptor activity
- Specific Function
- Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion recept...
- Gene Name
- SRC
- Uniprot ID
- P12931
- Uniprot Name
- Proto-oncogene tyrosine-protein kinase Src
- Molecular Weight
- 59834.295 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 21:27 / Updated at June 12, 2020 16:52