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Preuve documentaire

Cité dans 0 publications à comité de lecture couvrant la chromatographie, la synthèse organique et les réactions de couplage croisé.

Vue d’ensemble

Information

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

Spécifications

Synonymes

CID53393915

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Sourires canoniques

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)

Isomères SMILES

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

WGK Allemagne

Poids moléculaire

432.44

Reaxy-Rn

23527779

Reaxys-RN_link_address

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

Documentation

📋 Fiche de données de sécurité (FDS)

Document complet couvrant les dangers, la manipulation, le stockage et la conformité réglementaire.

<<<<<<< HEAD Télécharger la SDS → ======= Télécharger la SDS → >>>>>>> release248-p3

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Résumé de référence rapide des spécifications et applications du produit.

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🔬 Fiche de spécifications

Attributs de qualité complets et critères d'acceptation pour cette qualité.

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Données avancées

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
Description	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
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

Structure 3D

Cibles associées (humaines)

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

Cibles associées (non humaines)

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

Mécanismes d'action

Certificats (CoA, COO, BSE/TSE et tableau d'analyse)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propriétés chimiques et physiques

Solubilité	DMSO: 9 mg/mL (20.81 mM)
Poids moléculaire	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 Å²
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

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Avis

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ML298 - ≥98% , CAS No.1426916-02-0

Stockage & expédition

Documents qualité

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Vue d’ensemble

Spécifications

Documentation

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