Explore a selection of our essential drug information below, or:
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
Structure for PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE] (DB04761)
- Weight
- Average: 348.3586
Monoisotopic: 348.133473786 - Chemical Formula
- C18H16N6O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- Clinical Trials
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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 0.0199 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 splash10-000l-0950000000-b014ed7e28e7df28807e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001j-2916000000-fb96957be34a179b350f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-1079000000-c41d2a408f935e5df74a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052r-0911000000-f9a21f2f35bace5fc986 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-3913000000-002834a76c84895a87e2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4j-1900000000-be0251dda81c3df56bd8 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]- 178.08395 predictedDeepCCS 1.0 (2019) [M+H]+ 180.44196 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.45258 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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 collagen, but has the highest activity with soluble type II collagen. Can also degrade collagen type IV, type XIV and type X. May also function by activating or degrading key regulatory proteins, such as TGFB1 and CCN2. Plays a role in wound healing, tissue remodeling, cartilage degradation, bone development, bone mineralization and ossification. Required for normal embryonic bone development and ossification. Plays a role in the healing of bone fractures via endochondral ossification. Plays a role in wound healing, probably by a mechanism that involves proteolytic activation of TGFB1 and degradation of CCN2. Plays a role in keratinocyte migration during wound healing. May play a role in cell migration and in tumor cell invasion
- Specific Function
- calcium ion binding
- 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