MMP Inhibitor II - Moligand™,≥95% , CAS No.203915-59-7

CAS: 203915-59-7 Cat. No.: M339751 Molecular Weight: 513.58

GRADE & PURITY Moligand™, ≥95%

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

MMP Inhibitor II (compound 4e) is a potent, reversible pan-MMP inhibitor with IC50 values of 24 nM, 18.4 nM, 30 nM, and 2.7 nM for MMP-1,MMP-3, MMP-7, and MMP-9, respectively.

Specifications

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

Moligand™, ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥95%

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)

Names and Identifiers

• Canonical 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
• IUPAC Name: N-hydroxy-1,3-bis[(4-methoxyphenyl)sulfonyl]-5,5-dimethyl-1,3-diazinane-2-carboxamide
• InChIKey: MCSWSPNUKWMZHM-UHFFFAOYSA-N
• 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)
• 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: 513.58
• Reaxy-Rn: 8095742
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8095742&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

MMP1 Tchem Interstitial collagenase (3 Activities)

Discover Target: MMP1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MMP7 Tchem Matrilysin (3 Activities)

Discover Target: MMP7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MMP9 Tchem Matrix metalloproteinase-9 (4 Activities)

Discover Target: MMP9

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MMP12 Tchem Macrophage metalloelastase (2 Activities)

Discover Target: MMP12

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MMP3 Tchem Stromelysin-1 (4 Activities)

Discover Target: MMP3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)

Discover Target: MMP3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MMP12 Tchem Matrix metalloproteinase 12 (1130 Activities)

Discover Target: MMP12

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MMP7 Tchem Matrix metalloproteinase 7 (1073 Activities)

Discover Target: MMP7

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)

Discover Target: Mmp13

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mmp2 Matrix metalloproteinase-2 (12 Activities)

Discover Target: Mmp2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mmp9 Matrix metalloproteinase 9 (38 Activities)

Discover Target: Mmp9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (100 mg/ml).Requires vigorous vortexing for 60 seconds to completely solubilize the product.
• Sensitivity: Moisture sensitive
• 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