Identification
- Generic Name
- 5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
- DrugBank Accession Number
- DB07643
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine (DB07643)
- Weight
- Average: 432.346
Monoisotopic: 431.127965797 - Chemical Formula
- C21H23Cl2N5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism Um7GpppX diphosphatase Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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 / Dichlorobenzenes / Benzylamines / Alkyl aryl ethers / Aminopyrimidines and derivatives / Aralkylamines / Imidolactams / Aryl chlorides / Heteroaromatic compounds show 6 more
- Substituents
- 1,2-dichlorobenzene / Alkyl aryl ether / Amine / Aminopyrimidine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid show 24 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
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24978486
- PubChem Substance
- 99444114
- ChemSpider
- 25057463
- BindingDB
- 36530
- ChEMBL
- CHEMBL1232147
- ZINC
- ZINC000053683120
- PDBe Ligand
- DD2
- PDB Entries
- 3bl9
Clinical Trials
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
Property Value Source Water Solubility 0.00381 mg/mL ALOGPS logP 4.52 ALOGPS logP 4.3 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 16.54 Chemaxon pKa (Strongest Basic) 7.8 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 90.29 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 119.42 m3·mol-1 Chemaxon Polarizability 45.27 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9943 Blood Brain Barrier + 0.9329 Caco-2 permeable - 0.5396 P-glycoprotein substrate Substrate 0.6587 P-glycoprotein inhibitor I Inhibitor 0.5479 P-glycoprotein inhibitor II Inhibitor 0.9559 Renal organic cation transporter Inhibitor 0.735 CYP450 2C9 substrate Non-substrate 0.8832 CYP450 2D6 substrate Non-substrate 0.6681 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Inhibitor 0.7989 CYP450 2C9 inhibitor Non-inhibitor 0.7671 CYP450 2D6 inhibitor Inhibitor 0.5351 CYP450 2C19 inhibitor Inhibitor 0.531 CYP450 3A4 inhibitor Non-inhibitor 0.6786 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8108 Ames test Non AMES toxic 0.522 Carcinogenicity Non-carcinogens 0.9338 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5497 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.8852 hERG inhibition (predictor II) Inhibitor 0.8363
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- 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
- 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 21:24 / Updated at June 12, 2020 16:52