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Evogliptin , Dipeptidyl peptidase IV inhibitor, CAS No.1222102-29-5, Dipeptidyl peptidase IV inhibitor
Basic Description
Synonyms
Evogliptin | D11023 | (R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazine-2-one | Evogliptin (INN) | (R)-4-[(R)-3-amino-4-(2,4,5-trifluorophenyl) butanoyl]-3-(t-butoxymethyl)piperazine-2-one | BDBM50344779 | (R)-4-[(R)-3-
Action Type
INHIBITOR
Mechanism of action
Dipeptidyl peptidase IV 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
Beta amino acids and derivatives Alpha amino acids and derivatives Amphetamines and derivatives Aralkylamines Fluorobenzenes Piperazines Aryl fluorides Tertiary carboxylic acid amides Secondary carboxylic acid amides Lactams Azacyclic compounds Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organofluorides Organopnictogen compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Hybrid peptide - Beta amino acid or derivatives - Alpha-amino acid or derivatives - Amphetamine or derivatives - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Piperazine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Lactam - Azacycle - Carboxylic acid derivative - Dialkyl ether - Organoheterocyclic compound - Ether - Organonitrogen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Amine - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary aliphatic amine - Organohalogen compound - Organofluoride - Aromatic 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
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
INCHI
InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1
InChIKey
LCDDAGSJHKEABN-MLGOLLRUSA-N
Smiles
CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(CC2=CC(=C(C=C2F)F)F)N
Isomeric SMILES
CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@@H](CC2=CC(=C(C=C2F)F)F)N
PubChem CID
25022354
Molecular Weight
401.4
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
401.400 g/mol
XLogP3
1.000
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
7
Exact Mass
401.193 Da
Monoisotopic Mass
401.193 Da
Topological Polar Surface Area
84.700 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
558.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
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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