PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE]
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Identification
- Generic Name
- PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE]
- DrugBank Accession Number
- DB04761
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 348.3586
Monoisotopic: 348.133473786 - Chemical Formula
- C18H16N6O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCollagenase 3 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 pyrimidinecarboxylic acids and derivatives. These are compounds containing a pyrimidine ring which bears a carboxylic acid group (or a derivative thereof).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Pyrimidinecarboxylic acids and derivatives
- Alternative Parents
- 2-heteroaryl carboxamides / Pyridines and derivatives / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 2-heteroaryl carboxamide / Aromatic heteromonocyclic compound / Azacycle / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyridines, pyrimidinecarboxamide (CHEBI:593538)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NHPBWKYFMTXWAA-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
- IUPAC Name
- N4,N6-bis[(pyridin-3-yl)methyl]pyrimidine-4,6-dicarboxamide
- SMILES
- O=C(NCC1=CC=CN=C1)C1=CC(=NC=N1)C(=O)NCC1=CN=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289111
- PubChem Substance
- 46507115
- ChemSpider
- 4451140
- BindingDB
- 16592
- ChEBI
- 593538
- ChEMBL
- CHEMBL468900
- ZINC
- ZINC000012504499
- PDBe Ligand
- PB5
- PDB Entries
- 1xur
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 0.0199 mg/mL ALOGPS logP 0.23 ALOGPS logP -0.016 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 13.03 Chemaxon pKa (Strongest Basic) 5.12 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 109.76 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 94.84 m3·mol-1 Chemaxon Polarizability 36.04 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9465 Blood Brain Barrier + 0.9504 Caco-2 permeable + 0.5111 P-glycoprotein substrate Non-substrate 0.5661 P-glycoprotein inhibitor I Non-inhibitor 0.8178 P-glycoprotein inhibitor II Non-inhibitor 0.9623 Renal organic cation transporter Non-inhibitor 0.7386 CYP450 2C9 substrate Non-substrate 0.8504 CYP450 2D6 substrate Non-substrate 0.7856 CYP450 3A4 substrate Non-substrate 0.7619 CYP450 1A2 substrate Non-inhibitor 0.5603 CYP450 2C9 inhibitor Non-inhibitor 0.7851 CYP450 2D6 inhibitor Non-inhibitor 0.9605 CYP450 2C19 inhibitor Non-inhibitor 0.6012 CYP450 3A4 inhibitor Non-inhibitor 0.7561 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5 Ames test Non AMES toxic 0.7964 Carcinogenicity Non-carcinogens 0.8914 Biodegradation Not ready biodegradable 0.9441 Rat acute toxicity 2.1571 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9702 hERG inhibition (predictor II) Non-inhibitor 0.7518
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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1. DetailsCollagenase 3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Plays a role in the degradation of extracellular matrix proteins including fibrillar collagen, fibronectin, TNC and ACAN. Cleaves triple helical collagens, including type I, type II and type III co...
- Gene Name
- MMP13
- Uniprot ID
- P45452
- Uniprot Name
- Collagenase 3
- Molecular Weight
- 53819.32 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 11, 2007 17:49 / Updated at June 12, 2020 16:52