CGS-27023A - Moligand™ , Inhibitor of MMP1;Inhibitor of MMP14;Inhibitor of MMP2;Inhibitor of MMP25;Inhibitor of MMP3;Inhibitor of MMP8;Inhibitor of MMP9, CAS No.C608516, Inhibitor of MMP1;Inhibitor of MMP14;Inhibitor of MMP2;Inhibitor of MMP25;Inhibitor of MMP3;Inhibitor of MMP8;Inhibitor of MMP9

CAS: C608516 Cat. No.: C608516 PubChem CID: 446504

GRADE & PURITY Moligand™

Synonyms

CGS27023Afree | SCHEMBL3468445 | (R)-N-Hydroxy-2-[(4-methoxy-benzenesulfonyl)-pyridin-3-ylmethyl-amino]-3-methyl-butyramide; hydrochloride | N-hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)-amino]-3-methyl-butanamide | N-Hydroxy-2-[(4-methoxy-benzen

Storage

Room temperature

Specifications

Synonyms

CGS27023Afree | SCHEMBL3468445 | (R)-N-Hydroxy-2-[(4-methoxy-benzenesulfonyl)-pyridin-3-ylmethyl-amino]-3-methyl-butyramide; hydrochloride | N-hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)-amino]-3-methyl-butanamide | N-Hydroxy-2-[(4-methoxy-benzen

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of MMP1;Inhibitor of MMP14;Inhibitor of MMP2;Inhibitor of MMP25;Inhibitor of MMP3;Inhibitor of MMP8;Inhibitor of MMP9

Names and Identifiers

• Canonical Smiles: ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1cccnc1)C(C)C
• IUPAC Name: (2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
• InChIKey: BSIZUMJRKYHEBR-QGZVFWFLSA-N
• INCHI: 1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
• Isomeric SMILES: CC(C)[C@H](C(=O)NO)N(CC1=CN=CC=C1)S(=O)(=O)C2=CC=C(C=C2)OC
• PubChem CID: 446504

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Valine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Valine and derivatives
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Pyridines and derivatives Organosulfonamides Aminosulfonyl compounds Heteroaromatic compounds Hydroxamic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Valine or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Pyridine - Organosulfonic acid amide - Benzenoid - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Hydroxamic acid - Ether - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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 (2 Activities)

Discover Target: MMP1

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

MMP25 Tchem Matrix metalloproteinase-25 (1 Activities)

Discover Target: MMP25

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

MMP13 Tchem Collagenase 3 (1 Activities)

Discover Target: MMP13

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

MMP14 Tchem Matrix metalloproteinase-14 (2 Activities)

Discover Target: MMP14

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

MMP9 Tchem Matrix metalloproteinase-9 (5 Activities)

Discover Target: MMP9

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

MMP2 Tchem 72 kDa type IV collagenase (4 Activities)

Discover Target: MMP2

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

MMP3 Tchem Stromelysin-1 (3 Activities)

Discover Target: MMP3

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

MMP8 Tchem Neutrophil collagenase (3 Activities)

Discover Target: MMP8

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

Chemical and Physical Properties

• Molecular Weight: 393.500 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 393.136 Da
• Monoisotopic Mass: 393.136 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 570.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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