5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine

Identification

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Name
5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
Accession Number
DB07643
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: 432.346
Monoisotopic: 431.127965797
Chemical Formula
C21H23Cl2N5O
InChI Key
XVLUVRFYGVJKGJ-UHFFFAOYSA-N
InChI
InChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)
IUPAC Name
5-({1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine
SMILES
NC1=NC2=C(C(N)=N1)C(OCC1CCN(CC3=C(Cl)C(Cl)=CC=C3)CC1)=CC=C2

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
Um7GpppX diphosphataseNot 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
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
24978486
PubChem Substance
99444114
ChemSpider
25057463
BindingDB
36530
ChEMBL
CHEMBL1232147
HET
DD2
PDB Entries
3bl9

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 Solubility0.00381 mg/mLALOGPS
logP4.52ALOGPS
logP4.3ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)16.54ChemAxon
pKa (Strongest Basic)7.83ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area90.29 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity119.42 m3·mol-1ChemAxon
Polarizability45.27 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9943
Blood Brain Barrier+0.9329
Caco-2 permeable-0.5396
P-glycoprotein substrateSubstrate0.6587
P-glycoprotein inhibitor IInhibitor0.5479
P-glycoprotein inhibitor IIInhibitor0.9559
Renal organic cation transporterInhibitor0.735
CYP450 2C9 substrateNon-substrate0.8832
CYP450 2D6 substrateNon-substrate0.6681
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateInhibitor0.7989
CYP450 2C9 inhibitorNon-inhibitor0.7671
CYP450 2D6 inhibitorInhibitor0.5351
CYP450 2C19 inhibitorInhibitor0.531
CYP450 3A4 inhibitorNon-inhibitor0.6786
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8108
Ames testNon AMES toxic0.522
CarcinogenicityNon-carcinogens0.9338
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5497 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.8852
hERG inhibition (predictor II)Inhibitor0.8363
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 n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Benzylpiperidines
Direct Parent
N-benzylpiperidines
Alternative Parents
Quinazolinamines / Phenylmethylamines / Dichlorobenzenes / Benzylamines / Alkyl aryl ethers / Aminopyrimidines and derivatives / Aralkylamines / Imidolactams / Aryl chlorides / Heteroaromatic compounds
show 6 more
Substituents
N-benzylpiperidine / Quinazolinamine / Diazanaphthalene / Quinazoline / Benzylamine / 1,2-dichlorobenzene / Phenylmethylamine / Alkyl aryl ether / Aminopyrimidine / Chlorobenzene
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Details
1. m7GpppX diphosphatase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Rna 7-methylguanosine cap binding
Specific Function
Decapping scavenger enzyme that catalyzes the cleavage of a residual cap structure following the degradation of mRNAs by the 3'->5' exosome-mediated mRNA decay pathway. Hydrolyzes cap analog struct...
Gene Name
DCPS
Uniprot ID
Q96C86
Uniprot Name
m7GpppX diphosphatase
Molecular Weight
38608.45 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 15:24 / Updated on August 02, 2019 08:10