DSM265 - Moligand™, ≥99% , CAS No.1282041-94-4

CAS: 1282041-94-4 Cat. No.: D649991 Formula: C₁₄H₁₂F₇N₅S Peso molecolare: 415.33 Numero EC: 826-984-9 PubChem CID: 51347395

QUALITÀ & PUREZZA Moligand™, ≥99%

Synonyms

2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-$l^{6}-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine|2-(1,1-DIFLUOROETHYL)-5-METHYL-N-(4-(PENTAFLUORO-.LAMBDA.6-SULFANYL)PHENYL) (1,2,4)TRIAZOLO(1,5-A)PYRIMIDIN-7-AMINE|2-(1,1-Difluoroethyl)-5-methyl-N-(4-(pentafluoro-lambda6-sulfanyl)phenyl) (1,2,4)triazolo(1,5-a)pyrimidin-7-amine|DSM-265; DSM 265|DSM265|DSM-265|Sulfur, [4-[[2-(1,1-difluoroethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]pentafluoro-, (OC-6-21)-|Sulfur, (4-((2-(1,1-difluoroethyl)-5-methyl(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)phenyl)pentafluoro-, (oc-6-21)-|2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine|2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda6-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine|2-(1,1-difluoroethyl)-5-methyl-N-(4-(pentafluoro-l6-sulfanyl)phenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine|2-(1,1-Difluoroethyl)-5-methyl-n-(4-(pentafluoro-l6-sulfaneyl)phenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

DSM265 is a long-duration inhibitor of P. falciparum dihydroorotate dehydrogenase ( Pf DHODH ) with an IC 50 of 8.9 nM. DSM265 can also inhibit the growth of Pf 3D7 parasites with an EC 50 of 4.3 nM

In Vivo

DSM265 (0.5 to 75 mg/kg; Oral administration; twice daily; for 4 days; NOD- scid IL-2Rγ (NSG) mice) has potent in vivo antimalarial activity with 90% effective dose ( ED 90 ) of 3 mg/kg per day (1.5 mg/kg twice daily). The maximum rate of parasite killing occurred at and above a dose of 13 mg/kg per day (6.4 mg/kg twice daily). DSM265 has moderate terminal elimination half-life (t 1/2 ) of 2-4 hours for mice (0.5 to 75 mg/kg, oral). MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: NOD- scid IL-2Rγ (NSG) mice (23-36 g)Dosage: 0.5 to 75 mg/kg Administration: Oral administration; twice daily; for 4 days Result: Had potent antimalarial activity with 90% effective dose ( ED 90 ) of 3 mg/kg per day (1.5 mg/kg twice daily).

Form:Solid

IC50& Target:IC50: 8.9 nM ( Pf DHODH), EC50: 4.3 nM ( P. falciparum 3D7 parasites)

Specifiche

Sinonimi

2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-$l^{6}-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | 2-(1,1-DIFLUOROETHYL)-5-METHYL-N-(4-(PENTAFLUORO-.LAMBDA.6-SULFANYL)PHENYL) (1,2,4)TRIAZOLO(1,5-A)PYRIMIDIN-7-AMINE | 2-(1,1-Difluoroethyl)-5-methyl-N-(4-(pentafluoro-lambda6-sulfanyl)phenyl) (1,2,4)triazolo(1,5-a)pyrimidin-7 Mostra altro

Specifiche e purezza

Moligand™, ≥99%

Meccanismi biochimici e fisiologici

DSM265 is a long-duration inhibitor of P. falciparum dihydroorotate dehydrogenase ( Pf DHODH ) with an IC 50 of 8.9 nM. DSM265 can also inhibit the growth of Pf 3D7 parasites with an EC 50 of 4.3 nM.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Purezza

≥99%

Proprietà del prodotto

ALogP

6.5

Nomi e identificatori

Pubchem Sid

528764234

Sorrisi canonici

CC1=NC2=NC(=NN2C(=C1)NC3=CC=C(C=C3)S(F)(F)(F)(F)F)C(C)(F)F

IUPAC Name

2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

InChIKey

OIZSVTOIBNSVOS-UHFFFAOYSA-N

INCHI

1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3

Isomeri SMILES

CC1=NC2=NC(=NN2C(=C1)NC3=CC=C(C=C3)S(F)(F)(F)(F)F)C(C)(F)F

PubChem CID

51347395

Peso molecolare

415.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Triazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Triazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyrimidines
• Alternative Parents: Aniline and substituted anilines Aminopyrimidines and derivatives Triazoles Heteroaromatic compounds Secondary amines Azacyclic compounds Organosulfur compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyrimidine - Aniline or substituted anilines - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - 1,2,4-triazole - Triazole - Azole - Heteroaromatic compound - Secondary amine - Azacycle - Hydrocarbon derivative - Alkyl halide - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (3 Activities)

Discover Target: KCNH2

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

DHODH Tclin Dihydroorotate dehydrogenase (2737 Activities)

Discover Target: DHODH

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

Discover Target: CACNA1C

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

KCNA5 Tclin Voltage-gated potassium channel subunit Kv1.5 (1353 Activities)

Discover Target: KCNA5

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

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

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

SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)

Discover Target: SCN5A

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

HepG2 (196354 Activities)

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

Liver microsomes (16955 Activities)

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

Liver (3974 Activities)

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

Obiettivi associati (non umani)

Plasmodium falciparum (966862 Activities)

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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

L1210 (27553 Activities)

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

Plasmodium cynomolgi (553 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Plasmodium vivax (152 Activities)

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

Plasma (328 Activities)

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

8238086 Cytochrome P450 (0 Activities)

Discover Target: 8238086

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: DMSO : 50 mg/mL (120.39 mM; Need ultrasonic) Ethanol : 11.11 mg/mL (26.75 mM; Need ultrasonic)
• Peso molecolare: 415.330 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 3
• Exact Mass: 415.07 Da
• Monoisotopic Mass: 415.07 Da
• Topological Polar Surface Area: 56.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 566.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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