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

Identification

Generic Name
5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
DrugBank Accession Number
DB07642
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 381.4466
Monoisotopic: 381.19648862
Chemical Formula
C21H24FN5O
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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

Adverse Effects
Medicalerrors
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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 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 / Benzylamines / Alkyl aryl ethers / Aminopyrimidines and derivatives / Aralkylamines / Fluorobenzenes / Imidolactams / Aryl fluorides / Heteroaromatic compounds
show 6 more
Substituents
Alkyl aryl ether / Amine / Aminopyrimidine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Benzylamine
show 23 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
GYKIQIOWVKCVBP-UHFFFAOYSA-N
InChI
InChI=1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)
IUPAC Name
5-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine
SMILES
NC1=NC2=CC=CC(OCC3CCN(CC4=CC=CC=C4F)CC3)=C2C(N)=N1

References

General References
Not Available
PubChem Compound
23729147
PubChem Substance
99444113
ChemSpider
23311147
BindingDB
50232538
ChEMBL
CHEMBL251429
ZINC
ZINC000028971675
PDBe Ligand
DD1
PDB Entries
3bl7

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 Solubility0.0488 mg/mLALOGPS
logP3.23ALOGPS
logP3.24ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)16.54ChemAxon
pKa (Strongest Basic)8.31ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area90.29 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity110.02 m3·mol-1ChemAxon
Polarizability41.08 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+0.9309
Caco-2 permeable-0.5517
P-glycoprotein substrateSubstrate0.6807
P-glycoprotein inhibitor IInhibitor0.7105
P-glycoprotein inhibitor IIInhibitor0.9526
Renal organic cation transporterInhibitor0.6985
CYP450 2C9 substrateNon-substrate0.9052
CYP450 2D6 substrateNon-substrate0.6547
CYP450 3A4 substrateNon-substrate0.5446
CYP450 1A2 substrateInhibitor0.7386
CYP450 2C9 inhibitorNon-inhibitor0.768
CYP450 2D6 inhibitorInhibitor0.5
CYP450 2C19 inhibitorInhibitor0.549
CYP450 3A4 inhibitorNon-inhibitor0.6441
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.781
Ames testNon AMES toxic0.5394
CarcinogenicityNon-carcinogens0.9361
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5470 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.8193
hERG inhibition (predictor II)Inhibitor0.874
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

Drugtargets
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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. [Article]

Drug created on September 15, 2010 21:24 / Updated on June 12, 2020 16:52