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CGS-27023A , CAS No.C608516, Inhibitor of MMP1;Inhibitor of MMP14;Inhibitor of MMP2;Inhibitor of MMP25;Inhibitor of MMP3;Inhibitor of MMP8;Inhibitor of MMP9
Basic Description
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™
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
Taxonomic Classification
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.
Associated Targets(Human)
Names and Identifiers
IUPAC Name
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
INCHI
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
InChIKey
BSIZUMJRKYHEBR-QGZVFWFLSA-N
Smiles
ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1cccnc1)C(C)C
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
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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