Identification
Name5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
Accession NumberDB07643
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 432.346
Monoisotopic: 431.127965797
Chemical FormulaC21H23Cl2N5O
InChI KeyXVLUVRFYGVJKGJ-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
m7GpppX diphosphataseProteinunknownNot AvailableHumanQ96C86 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassPiperidines
Direct ParentN-benzylpiperidines
Alternative ParentsQuinazolinamines / Phenylmethylamines / Dichlorobenzenes / Benzylamines / Alkyl aryl ethers / Aminopyrimidines and derivatives / Aralkylamines / Primary aromatic amines / Imidolactams / Aryl chlorides
SubstituentsN-benzylpiperidine / Quinazolinamine / Diazanaphthalene / Quinazoline / Benzylamine / 1,2-dichlorobenzene / Phenylmethylamine / Alkyl aryl ether / Aminopyrimidine / Chlorobenzene
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
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 structures like 7-methylguanosine nucleoside triphosphate (m7GpppG) with up to 10 nucleotide substrates (small capped oligoribonucleotides) and specifically releases 5'-phosphorylated RNA fragments and 7-me...
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 September 01, 2017 11:43