N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide

Identification

Generic Name
N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide
DrugBank Accession Number
DB08351
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 431.5301
Monoisotopic: 431.232125197
Chemical Formula
C25H29N5O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not 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
p-Toluamides / Benzamides / Benzoyl derivatives / Aminopyrimidines and derivatives / Secondary alkylarylamines / Morpholines / Heteroaromatic compounds / Secondary carboxylic acid amides / Trialkylamines / Amino acids and derivatives
show 6 more
Substituents
Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzamide / Benzenoid / Benzoic acid or derivatives / Benzoyl / Carboxamide group
show 25 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
MNEXDVSJIUQQRH-UHFFFAOYSA-N
InChI
InChI=1S/C25H29N5O2/c1-17-2-3-19(24(31)28-21-5-6-21)15-22(17)18-4-7-23-20(14-18)16-27-25(29-23)26-8-9-30-10-12-32-13-11-30/h2-4,7,14-16,21H,5-6,8-13H2,1H3,(H,28,31)(H,26,27,29)
IUPAC Name
N-cyclopropyl-4-methyl-3-(2-{[2-(morpholin-4-yl)ethyl]amino}quinazolin-6-yl)benzamide
SMILES
CC1=CC=C(C=C1C1=CC2=C(C=C1)N=C(NCCN1CCOCC1)N=C2)C(=O)NC1CC1

References

General References
Not Available
PubChem Compound
24963046
PubChem Substance
99444822
ChemSpider
23342655
BindingDB
50252739
ChEMBL
CHEMBL494072
ZINC
ZINC000020148990
PDBe Ligand
P40
PDB Entries
3dt1

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 Solubility0.0146 mg/mLALOGPS
logP3.02ALOGPS
logP3.08Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)15.1Chemaxon
pKa (Strongest Basic)6.41Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area79.38 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity127.4 m3·mol-1Chemaxon
Polarizability49.82 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.5898
Caco-2 permeable-0.5593
P-glycoprotein substrateSubstrate0.7867
P-glycoprotein inhibitor IInhibitor0.9069
P-glycoprotein inhibitor IINon-inhibitor0.8176
Renal organic cation transporterNon-inhibitor0.7153
CYP450 2C9 substrateNon-substrate0.8062
CYP450 2D6 substrateNon-substrate0.6449
CYP450 3A4 substrateSubstrate0.5947
CYP450 1A2 substrateInhibitor0.587
CYP450 2C9 inhibitorNon-inhibitor0.5644
CYP450 2D6 inhibitorNon-inhibitor0.7971
CYP450 2C19 inhibitorNon-inhibitor0.7121
CYP450 3A4 inhibitorInhibitor0.6554
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5334
Ames testNon AMES toxic0.6303
CarcinogenicityNon-carcinogens0.8546
BiodegradationNot ready biodegradable0.9704
Rat acute toxicity2.4647 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7157
hERG inhibition (predictor II)Inhibitor0.815
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

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
Gene Name
MAPK14
Uniprot ID
Q16539
Uniprot Name
Mitogen-activated protein kinase 14
Molecular Weight
41292.885 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 21:31 / Updated at June 12, 2020 16:52