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

Identification

Name
N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide
Accession Number
DB08351
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 431.5301
Monoisotopic: 431.232125197
Chemical Formula
C25H29N5O2
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24963046
PubChem Substance
99444822
ChemSpider
23342655
BindingDB
50252739
ChEMBL
CHEMBL494072
HET
P40
PDB Entries
3dt1

Clinical Trials

Clinical Trials
Not Available

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

Taxonomy

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
Quinazolinamine / Benzamide / Benzoic acid or derivatives / P-toluamide / Toluamide / Benzoyl / Aminopyrimidine / Toluene / Secondary aliphatic/aromatic amine / Monocyclic benzene moiety
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 15, 2010 15:31 / Updated on December 01, 2017 16:03