Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Metoprine
- DrugBank Accession Number
- DB04655
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Metoprine (DB04655)
- Weight
- Average: 269.13
Monoisotopic: 268.028251754 - Chemical Formula
- C11H10Cl2N4
- Synonyms
- Metoprine
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism APeptide deformylase, mitochondrial inhibitorHumans AHistamine N-methyltransferase inhibitorHumans - 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAcetazolamide The therapeutic efficacy of Metoprine can be increased when used in combination with Acetazolamide. Ambroxol The risk or severity of methemoglobinemia can be increased when Metoprine is combined with Ambroxol. Articaine The risk or severity of methemoglobinemia can be increased when Metoprine is combined with Articaine. Benzocaine The risk or severity of methemoglobinemia can be increased when Metoprine is combined with Benzocaine. Benzyl alcohol The risk or severity of methemoglobinemia can be increased when Metoprine is combined with Benzyl alcohol. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Halobenzenes
- Direct Parent
- Dichlorobenzenes
- Alternative Parents
- Aminopyrimidines and derivatives / Imidolactams / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives
- Substituents
- 1,2-dichlorobenzene / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- a small molecule (CPD-10891)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2L9RKX796Q
- CAS number
- 7761-45-7
- InChI Key
- VQJHOPSWBGJHQS-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)
- IUPAC Name
- 5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
- SMILES
- CC1=C(C(N)=NC(N)=N1)C1=CC(Cl)=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24466
- PubChem Substance
- 46504679
- ChemSpider
- 22874
- BindingDB
- 50059956
- ChEMBL
- CHEMBL264373
- ZINC
- ZINC000000001723
- PDBe Ligand
- C2M
- PDB Entries
- 2aov
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
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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 0.0758 mg/mL ALOGPS logP 2.87 ALOGPS logP 2.65 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 17.21 Chemaxon pKa (Strongest Basic) 7.93 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 77.82 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 71.72 m3·mol-1 Chemaxon Polarizability 26.07 Å3 Chemaxon Number of Rings 2 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 + 1.0 Blood Brain Barrier + 0.9364 Caco-2 permeable + 0.7525 P-glycoprotein substrate Non-substrate 0.7132 P-glycoprotein inhibitor I Non-inhibitor 0.9246 P-glycoprotein inhibitor II Non-inhibitor 0.9149 Renal organic cation transporter Non-inhibitor 0.8355 CYP450 2C9 substrate Non-substrate 0.8255 CYP450 2D6 substrate Non-substrate 0.9171 CYP450 3A4 substrate Non-substrate 0.6777 CYP450 1A2 substrate Inhibitor 0.859 CYP450 2C9 inhibitor Non-inhibitor 0.961 CYP450 2D6 inhibitor Non-inhibitor 0.6743 CYP450 2C19 inhibitor Non-inhibitor 0.8105 CYP450 3A4 inhibitor Non-inhibitor 0.8438 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5478 Ames test Non AMES toxic 0.8416 Carcinogenicity Non-carcinogens 0.8523 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7098 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9548 hERG inhibition (predictor II) Non-inhibitor 0.796
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-02fbc7625fc0401d3ef0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0190000000-9b693d589fc141e147d9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0gb9-0090000000-07573e25fec1b5f43e63 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0159-0490000000-58bf717069694bc61d35 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0zgi-0590000000-5487723e43a613e90af8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1900000000-091da0e76fbc6a368cb3 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.4505 predictedDeepCCS 1.0 (2019) [M+H]+ 161.80852 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.90166 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Removes the formyl group from the N-terminal Met of newly synthesized proteins
- Specific Function
- metal ion binding
- Gene Name
- Uniprot ID
- Q9HBH1
- Uniprot Name
- Peptide deformylase, mitochondrial
- Molecular Weight
- 27013.25 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Inactivates histamine by N-methylation. Plays an important role in degrading histamine and in regulating the airway response to histamine
- Specific Function
- histamine N-methyltransferase activity
- Gene Name
- HNMT
- Uniprot ID
- P50135
- Uniprot Name
- Histamine N-methyltransferase
- Molecular Weight
- 33294.765 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 11, 2007 17:49 / Updated at August 26, 2024 19:23