ML298 - ≥98% , CAS No.1426916-02-0

CAS: 1426916-02-0 Cat. No.: M412942 Formula: C₂₂H₂₃F₃N₄O₂ Peso molecolare: 432.44

QUALITÀ & PUREZZA ≥98%

Synonyms

CID53393915

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Information

ML298 (CID53393915) is a potent, specific inhibitor of Phospholipase D2 (PLD2) with IC50 of 355 nM.

Specifiche

Sinonimi

CID53393915

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

ML298 (CID53393915) is a potent, specific inhibitor of Phospholipase D2 (PLD2) with IC50 of 355 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.

Tipo di azione

INHIBITOR

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

C1CN(CCC12C(=O)NCN2C3=CC(=CC=C3)F)CCNC(=O)C4=CC(=C(C=C4)F)F

IUPAC Name

3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide

InChIKey

XAPVAKKLQGLNOY-UHFFFAOYSA-N

INCHI

1S/C22H23F3N4O2/c23-16-2-1-3-17(13-16)29-14-27-21(31)22(29)6-9-28(10-7-22)11-8-26-20(30)15-4-5-18(24)19(25)12-15/h1-5,12-13H,6-11,14H2,(H,26,30)(H,27,31)

Isomeri SMILES

C1CN(CCC12C(=O)NCN2C3=CC(=CC=C3)F)CCNC(=O)C4=CC(=C(C=C4)F)F

WGK Germania

3

Peso molecolare

432.44

Reaxy-Rn

23527779

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23527779&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: 3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Alpha amino acids and derivatives Azaspirodecane derivatives Benzamides Dialkylarylamines Aniline and substituted anilines Benzoyl derivatives Fluorobenzenes Piperidines Imidazolidinones Aryl fluorides Trialkylamines Secondary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylimidazolidine - Alpha-amino acid or derivatives - Azaspirodecane - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Aniline or substituted anilines - Benzoyl - Dialkylarylamine - Fluorobenzene - Halobenzene - Imidazolidinone - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Benzenoid - Piperidine - Carboxamide group - Lactam - Tertiary aliphatic amine - Amino acid or derivatives - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Carbonyl group - Amine - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group.
• 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)

PLD2 Tchem Phospholipase D2 (2 Activities)

Discover Target: PLD2

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

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

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

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

Discover Target: OPRK1

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

PLD1 Tchem Phospholipase D1 (469 Activities)

Discover Target: PLD1

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

PLD2 Tchem Phospholipase D2 (437 Activities)

Discover Target: PLD2

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Liver microsomes (16955 Activities)

Explore this target

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

Obiettivi associati (non umani)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 Activities)

Explore this target

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

Plasma (328 Activities)

Explore this target

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: DMSO: 9 mg/mL (20.81 mM)
• Peso molecolare: 432.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 432.177 Da
• Monoisotopic Mass: 432.177 Da
• Topological Polar Surface Area: 64.700 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 659.000
• 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