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Rebimastat , Matrix metalloproteinase-2 inhibitor, CAS No.259188-38-0, Matrix metalloproteinase-2 inhibitor
Basic Description
Synonyms
Rebimastat | Bms-275291 | D-2163 | BMS 275291-01 | 1B47R6ZX4K | D2163 | BMS-275291-01 | (2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoyl]amino]pentanamide | L-Va
Action Type
INHIBITOR
Mechanism of action
Matrix metalloproteinase-2 inhibitor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Peptidomimetics
Subclass
Hybrid peptides
Intermediate Tree Nodes
Not available
Direct Parent
Hybrid peptides
Alternative Parents
Dipeptides Leucine and derivatives Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Hydantoins N-acyl ureas N-acyl amines Dicarboximides Secondary carboxylic acid amides Alkylthiols Azacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Carbonyl compounds Organic oxides
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Hybrid peptide - Alpha-dipeptide - Leucine or derivatives - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Hydantoin - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Ureide - N-acyl urea - Fatty amide - Fatty acyl - Imidazolidinone - N-acyl-amine - Dicarboximide - Imidazolidine - Carbonic acid derivative - Carboxamide group - Secondary carboxylic acid amide - Urea - Organoheterocyclic compound - Alkylthiol - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
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)
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
(2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoyl]amino]pentanamide
INCHI
InChI=1S/C23H41N5O5S/c1-13(2)12-14(17(29)26-16(19(31)24-8)22(3,4)5)25-18(30)15(34)10-11-28-20(32)23(6,7)27(9)21(28)33/h13-16,34H,10-12H2,1-9H3,(H,24,31)(H,25,30)(H,26,29)/t14-,15-,16+/m0/s1
InChIKey
GTXSRFUZSLTDFX-HRCADAONSA-N
Smiles
CC(C)CC(C(=O)NC(C(=O)NC)C(C)(C)C)NC(=O)C(CCN1C(=O)C(N(C1=O)C)(C)C)S
Isomeric SMILES
CC(C)C[C@@H](C(=O)N[C@H](C(=O)NC)C(C)(C)C)NC(=O)[C@H](CCN1C(=O)C(N(C1=O)C)(C)C)S
Molecular Weight
499.7
Reaxy-Rn
10216191
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10216191&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
499.700 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
11
Exact Mass
499.283 Da
Monoisotopic Mass
499.283 Da
Topological Polar Surface Area
129.000 Ų
Heavy Atom Count
34
Formal Charge
0
Complexity
808.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
3
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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