Identification
- Generic Name
- 5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine
- DrugBank Accession Number
- DB02004
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine (DB02004)
- Weight
- Average: 405.278
Monoisotopic: 404.080681254 - Chemical Formula
- C19H18Cl2N4O2
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDipeptidyl peptidase 4 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.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 phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Phenylpyrimidines
- Alternative Parents
- Dimethoxybenzenes / Phenoxy compounds / Dichlorobenzenes / Anisoles / Aralkylamines / Aminopyrimidines and derivatives / Alkyl aryl ethers / Imidolactams / Aryl chlorides / Heteroaromatic compounds show 5 more
- Substituents
- 1,3-dichlorobenzene / 4-phenylpyrimidine / 5-phenylpyrimidine / Alkyl aryl ether / Amine / Aminopyrimidine / Anisole / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride show 24 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
- RCJFINNFYUNFGH-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)
- IUPAC Name
- 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine
- SMILES
- COC1=CC(=CC(OC)=C1)C1=NC(=C(CN)C(N)=N1)C1=CC=C(Cl)C=C1Cl
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448436
- PubChem Substance
- 46506717
- ChemSpider
- 395235
- BindingDB
- 11593
- ChEMBL
- CHEMBL34062
- ZINC
- ZINC000003817007
- PDBe Ligand
- 5AP
- PDB Entries
- 1rwq
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 0.0123 mg/mL ALOGPS logP 3.9 ALOGPS logP 4.16 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 19.77 Chemaxon pKa (Strongest Basic) 8.59 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 96.28 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 118.92 m3·mol-1 Chemaxon Polarizability 41.44 Å3 Chemaxon Number of Rings 3 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 + 0.9967 Blood Brain Barrier + 0.964 Caco-2 permeable + 0.5899 P-glycoprotein substrate Non-substrate 0.5966 P-glycoprotein inhibitor I Non-inhibitor 0.9387 P-glycoprotein inhibitor II Non-inhibitor 0.6359 Renal organic cation transporter Non-inhibitor 0.7366 CYP450 2C9 substrate Non-substrate 0.865 CYP450 2D6 substrate Non-substrate 0.8255 CYP450 3A4 substrate Non-substrate 0.5165 CYP450 1A2 substrate Inhibitor 0.7032 CYP450 2C9 inhibitor Non-inhibitor 0.8587 CYP450 2D6 inhibitor Inhibitor 0.533 CYP450 2C19 inhibitor Inhibitor 0.6185 CYP450 3A4 inhibitor Inhibitor 0.6399 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7117 Ames test Non AMES toxic 0.5345 Carcinogenicity Non-carcinogens 0.8607 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3282 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9342 hERG inhibition (predictor II) Non-inhibitor 0.6363
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
- Virus receptor activity
- Specific Function
- Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by bindi...
- Gene Name
- DPP4
- Uniprot ID
- P27487
- Uniprot Name
- Dipeptidyl peptidase 4
- Molecular Weight
- 88277.935 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52