NAV

[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile

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
3D
Similar Structures
Weight
Average: 381.4332
Monoisotopic: 381.170193643
Chemical Formula
C22H19N7
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProto-oncogene tyrosine-protein kinase SrcNot 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

Adverse Effects
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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
PubChem Compound
16040294
PubChem Substance
99444437
ChemSpider
10748004
ZINC
ZINC000016052549
PDBe Ligand
IHH
PDB Entries
3f6x / 6yg5

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0211 mg/mLALOGPS
logP4.91ALOGPS
logP4.8Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)12.75Chemaxon
pKa (Strongest Basic)3.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area102.31 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity112.66 m3·mol-1Chemaxon
Polarizability42.32 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9957
Blood Brain Barrier+0.9299
Caco-2 permeable-0.5362
P-glycoprotein substrateNon-substrate0.5834
P-glycoprotein inhibitor INon-inhibitor0.8137
P-glycoprotein inhibitor IINon-inhibitor0.773
Renal organic cation transporterNon-inhibitor0.6537
CYP450 2C9 substrateNon-substrate0.8678
CYP450 2D6 substrateNon-substrate0.8257
CYP450 3A4 substrateNon-substrate0.6189
CYP450 1A2 substrateInhibitor0.8082
CYP450 2C9 inhibitorNon-inhibitor0.6601
CYP450 2D6 inhibitorNon-inhibitor0.7267
CYP450 2C19 inhibitorNon-inhibitor0.6349
CYP450 3A4 inhibitorInhibitor0.7263
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7552
Ames testNon AMES toxic0.6589
CarcinogenicityNon-carcinogens0.8942
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5712 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7048
hERG inhibition (predictor II)Non-inhibitor0.7644
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/MSsplash10-001i-0009000000-5292198efe58a9c62d68
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-cca92b73344b1fd54503
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-b2f3c11b7dbca7692794
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bu0-0449000000-ad3d6eed4aeac4c9ad91
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0apl-0209000000-e256b2a263c6a1efcb9f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-0495000000-2992abb7997bc439439c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-192.94325
predicted
DeepCCS 1.0 (2019)
[M+H]+195.30127
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.98038
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Proto-oncogene tyrosine-protein kinase Src
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
  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. [Article]

Drug created at September 15, 2010 21:27 / Updated at June 12, 2020 16:52