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MMP Inhibitor II - 95%, high purity , CAS No.203915-59-7
a potent and reversible inhibitor of matrix metalloproteinases (MMP)
Basic Description
Synonyms
NHDDPC | 2-Pyrimidinecarboxamide, hexahydro-N-hydroxy-1,3-bis((4-methoxyphenyl)sulfonyl)-5,5-dimethyl- | DTXSID00174336 | N25 | SCHEMBL7080532 | HY-119423 | mmp inhibitor ii | J-013273 | 1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHYDRO-PYRIMIDIN
Specifications & Purity
≥95%
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
MMP Inhibitor II is a potent, reversible, broad range inhibitor of matrix metalloproteinases. Inhibits MMP-1 (IC|50|= 24 nM), MMP-3 (IC|50|= 18.4 nM), MMP-7 (IC|50|= 30 nM), and MMP-9 (IC|50|= 2.7 nM).
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzenesulfonamides
Intermediate Tree Nodes
Not available
Direct Parent
Benzenesulfonamides
Alternative Parents
Alpha amino acids and derivatives Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Organosulfonamides Diazinanes Sulfonyls Hydroxamic acids Azacyclic compounds Carbonyl compounds Organopnictogen compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Alpha-amino acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - 1,3-diazinane - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Hydroxamic acid - Azacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Product Properties
pKa
pKₐ: 9.53
Ki Data
MMP-7: Ki= 30 nM (human); MMP-1: Ki= 24 nM (human); MMP-9: Ki= 30 nM (human); MMP-3: Ki= 18 nM (human)
Associated Targets(Human)
Associated Targets(non-human)
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
N-hydroxy-1,3-bis[(4-methoxyphenyl)sulfonyl]-5,5-dimethyl-1,3-diazinane-2-carboxamide
INCHI
InChI=1S/C21H27N3O8S2/c1-21(2)13-23(33(27,28)17-9-5-15(31-3)6-10-17)20(19(25)22-26)24(14-21)34(29,30)18-11-7-16(32-4)8-12-18/h5-12,20,26H,13-14H2,1-4H3,(H,22,25)
InChIKey
MCSWSPNUKWMZHM-UHFFFAOYSA-N
Smiles
CC1(CN(C(N(C1)S(=O)(=O)C2=CC=C(C=C2)OC)C(=O)NO)S(=O)(=O)C3=CC=C(C=C3)OC)C
Isomeric SMILES
CC1(CN(C(N(C1)S(=O)(=O)C2=CC=C(C=C2)OC)C(=O)NO)S(=O)(=O)C3=CC=C(C=C3)OC)C
Molecular Weight
513.6
Reaxy-Rn
8095742
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8095742&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in DMSO (100 mg/ml).Requires vigorous vortexing for 60 seconds to completely solubilize the product.
Refractive Index
n20D1.59 (Predicted)
Molecular Weight
513.600 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Rotatable Bond Count
7
Exact Mass
513.124 Da
Monoisotopic Mass
513.124 Da
Topological Polar Surface Area
159.000 Ų
Heavy Atom Count
34
Formal Charge
0
Complexity
847.000
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
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