Carmegliptin , Dipeptidyl peptidase IV inhibitor, CAS No.813452-18-5, Dipeptidyl peptidase IV inhibitor

CAS: 813452-18-5 Cat. No.: C669140 Formula: C₂₀H₂₈FN₃O₃ Peso molecolare: 377.5 PubChem CID: 11417567

Synonyms

Carmegliptin|Camegliptin|Carmegliptin [USAN:INN]|RO4876904|R-1579|(4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one|Ro-4876904|(4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one|2-Pyrrolidinone, 1-((2S,3S,11bS)-2-amino-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo(a)quinolizin-3-yl)-4-(fluoromethyl)-, (4S)-|(4S)-1-((2S,3S,11bS)-2-Amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido(2,1-a)isoquinolin-3-yl)-4-(fluoromethyl)pyrrolidin-2-one|Carmegliptin [USAN]|(S)-1-((2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-3-yl)-4-(fluoromethyl)pyrrolidin-2-one|Carmegliptin (USAN/INN)|CARMEGLIPTIN [INN]|CARMEGLIPTIN [WHO-DD]|(S)-1-((S,S,S)-2-amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido [2,1-a]isoquinolin-3-yl)-4-fluoromethyl-pyrrolidin-2-one|1-(2-Amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl)-4-(fluoromethyl)pyrrolidin-2-one

Storage

Room temperature

Specifiche

Sinonimi

Carmegliptin | Camegliptin | Carmegliptin [USAN:INN] | RO4876904 | R-1579 | (4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one | Ro-4876904 | (4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)py Mostra altro

Condizioni di conservazione di stoccaggio

Room temperature

Tipo di azione

INHIBITOR

Meccanismo d'azione

Dipeptidyl peptidase IV inhibitor

Proprietà del prodotto

ALogP

0.9

Nomi e identificatori

Sorrisi canonici

COC1=C(C=C2C3CC(C(CN3CCC2=C1)N4CC(CC4=O)CF)N)OC

IUPAC Name

(4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one

InChIKey

GUYMHFIHHOEFOA-ZCPGHIKRSA-N

INCHI

1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12-,15+,16+,17+/m1/s1

Isomeri SMILES

COC1=C(C=C2[C@@H]3C[C@@H]([C@H](CN3CCC2=C1)N4C[C@H](CC4=O)CF)N)OC

PubChem CID

11417567

Peso molecolare

377.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Anisoles Alkyl aryl ethers Aminopiperidines Aralkylamines Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Alkyl fluorides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Anisole - Phenol ether - Alkyl aryl ether - 4-aminopiperidine - Aralkylamine - Piperidine - Benzenoid - N-alkylpyrrolidine - Pyrrolidone - 2-pyrrolidone - Pyrrolidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organohalogen compound - Primary aliphatic amine - Alkyl halide - Organofluoride - Organonitrogen compound - Alkyl fluoride - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Primary amine - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• 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

Obiettivi associati (umani)

DPP4 Tclin Dipeptidyl peptidase 4 (2 Activities)

Discover Target: DPP4

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Obiettivi associati (non umani)

DPP4 Dipeptidyl peptidase IV (11 Activities)

Discover Target: DPP4

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

Canis familiaris (36305 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Rhesus monkey (3147 Activities)

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Cynomolgus monkey (4946 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 377.500 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 377.211 Da
• Monoisotopic Mass: 377.211 Da
• Topological Polar Surface Area: 68.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 551.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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