NAV

2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE

Identification

Generic Name
2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE
DrugBank Accession Number
DB07460
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 468.936
Monoisotopic: 468.167666403
Chemical Formula
C23H25ClN6O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFocal adhesion kinase 1Not 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 phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Oxazinanes
Sub Class
Morpholines
Direct Parent
Phenylmorpholines
Alternative Parents
Benzamides / Aminophenyl ethers / Methoxyanilines / Benzoyl derivatives / Phenoxy compounds / Dialkylarylamines / Anisoles / Methoxybenzenes / Alkyl aryl ethers / Aminopyrimidines and derivatives
show 15 more
Substituents
Alkyl aryl ether / Amine / Amino acid or derivatives / Aminophenyl ether / Aminopyrimidine / Aniline or substituted anilines / Anisole / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide
show 35 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UYJNQQDJUOUFQJ-UHFFFAOYSA-N
InChI
InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
IUPAC Name
2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide
SMILES
CNC(=O)C1=C(NC2=NC(NC3=CC=C(C=C3OC)N3CCOCC3)=NC=C2Cl)C=CC=C1

References

General References
Not Available
PubChem Compound
9934347
PubChem Substance
99443931
ChemSpider
8109975
BindingDB
50334594
ChEBI
91452
ChEMBL
CHEMBL458997
ZINC
ZINC000020148986
PDBe Ligand
BI9
PDB Entries
2jkk / 4d4s / 4d58 / 6bql

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
logP3.93ALOGPS
logP4.91Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.89Chemaxon
pKa (Strongest Basic)2.61Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area100.64 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity128.7 m3·mol-1Chemaxon
Polarizability49.45 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8462
Caco-2 permeable+0.6311
P-glycoprotein substrateSubstrate0.6406
P-glycoprotein inhibitor INon-inhibitor0.6062
P-glycoprotein inhibitor IIInhibitor0.5187
Renal organic cation transporterNon-inhibitor0.6178
CYP450 2C9 substrateNon-substrate0.8187
CYP450 2D6 substrateNon-substrate0.803
CYP450 3A4 substrateSubstrate0.7347
CYP450 1A2 substrateInhibitor0.5806
CYP450 2C9 inhibitorNon-inhibitor0.7831
CYP450 2D6 inhibitorNon-inhibitor0.9287
CYP450 2C19 inhibitorNon-inhibitor0.5957
CYP450 3A4 inhibitorNon-inhibitor0.7648
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7504
Ames testNon AMES toxic0.6135
CarcinogenicityNon-carcinogens0.8711
BiodegradationNot ready biodegradable0.9864
Rat acute toxicity2.5095 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6546
hERG inhibition (predictor II)Inhibitor0.8984
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/MSsplash10-00kr-0000900000-113ac200fa013b168f49
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-0000900000-8bc8f8bd3851a0325cdf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0000900000-80489016799e23a3c909
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9003800000-c3d4ee89787663e2a40b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03ml-0003900000-57e837bab2911e9f5609
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001u-4217900000-4bad63a8f6404b5961f4
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]-207.4378
predicted
DeepCCS 1.0 (2019)
[M+H]+209.79579
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.5422
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Focal adhesion kinase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Signal transducer activity
Specific Function
Non-receptor protein-tyrosine kinase that plays an essential role in regulating cell migration, adhesion, spreading, reorganization of the actin cytoskeleton, formation and disassembly of focal adh...
Gene Name
PTK2
Uniprot ID
Q05397
Uniprot Name
Focal adhesion kinase 1
Molecular Weight
119232.025 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 21:21 / Updated at June 12, 2020 16:52