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MMP-13 Inhibitor inhibitor - ≥98%, high purity , CAS No.544678-85-5

COA COA
    Grade & Purity:
  • ≥98%
In stock
Item Number
M339934
Grouped product items
SKU Size
Availability
 Price Qty
M339934-1mg
1mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$98.90
M339934-5mg
5mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$276.90
Wish List
Bulk Order  SDS  DATASHEET  Specification Sheet

a potent inhibitor of MMP-13 activity

View related series
Amino Acid/Protein Metabolism (1836) Metabolic Enzyme/Protease (4860) MMP (148)

Basic Description

Synonyms 4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
Specifications & Purity ≥98%
Storage Temp Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description

MMP-13 Inhibitor is a potent inhibitor of MMP-13 activity with expected selectivity over MMP-1, -2, -3, -7, -8, -9, -10, -12, -14 and -16. MMP-13 Inhibitor demonstrates binding to the MMP-13 catalytic domain and acts as a non-zinc-chelating inihibitor.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organoheterocyclic compounds
Class Diazines
Subclass Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes Not available
Direct Parent Pyrimidinecarboxylic acids and derivatives
Alternative Parents 2-heteroaryl carboxamides  Toluenes  Fluorobenzenes  Aryl fluorides  Heteroaromatic compounds  Secondary carboxylic acid amides  Azacyclic compounds  Organopnictogen compounds  Organooxygen compounds  Organonitrogen compounds  Organofluorides  Organic oxides  Hydrocarbon derivatives  
Molecular Framework Aromatic heteromonocyclic compounds
Substituents Pyrimidine-6-carboxylic acid or derivatives - 2-heteroaryl carboxamide - Fluorobenzene - Halobenzene - Toluene - Monocyclic benzene moiety - Aryl fluoride - Benzenoid - Aryl halide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
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).
External Descriptors organofluorine compound - pyrimidinecarboxamide

Associated Targets(Human)

MMP13 Tchem Collagenase 3 (8 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
F2 Tclin Thrombin (11687 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
F10 Tclin Coagulation factor X (9693 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CTSD Tchem Cathepsin D (3201 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CASP3 Tchem Caspase-3 (3632 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CASP2 Tchem Caspase-2 (173 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CTSK Tchem Cathepsin K (3011 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CASP5 Tchem Caspase-5 (109 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
FURIN Tchem Furin (909 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CTSS Tchem Cathepsin S (3285 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CASP1 Tchem Caspase-1 (6235 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PLAU Tchem Urokinase-type plasminogen activator (2016 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CASP6 Tchem Caspase-6 (1213 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CASP7 Tchem Caspase-7 (3146 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BACE1 Tchem Beta-secretase 1 (15641 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Mmp13 Matrix metalloproteinase 13 (19 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CTSL Cathepsin L (58 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name 4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
INCHI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
InChIKey PYFRREJCFXFNRR-UHFFFAOYSA-N
Smiles CC1=C(C=CC(=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CC(=C(C=C3)F)C)F
Isomeric SMILES CC1=C(C=CC(=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CC(=C(C=C3)F)C)F
Molecular Weight 410.42
Reaxy-Rn 11842651
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11842651&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

Solubility Soluble in DMSO (10 mg/mL).
Molecular Weight 410.400 g/mol
XLogP3 3.300
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 6
Rotatable Bond Count 6
Exact Mass 410.155 Da
Monoisotopic Mass 410.155 Da
Topological Polar Surface Area 84.000 Ų
Heavy Atom Count 30
Formal Charge 0
Complexity 545.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 0
Covalently-Bonded Unit Count 1

Solution Calculators

Reviews

Customer Reviews

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