VU0364739 - Moligand™ , Inhibitor of PLD2, CAS No.1244639-78-8, Inhibitor of PLD2

CAS: 1244639-78-8 Cat. No.: V614797 PubChem CID: 46937439

QUALITÄT & REINHEIT Moligand™

Storage

Room temperature

Spezifikationen

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Inhibitor of PLD2

Namen und Kennungen

Kanonisches Lächeln

Fc1cccc(c1)N1CNC(=O)C21CCN(CC2)CCNC(=O)c1ccc2c(c1)cccc2

IUPAC Name

N-{2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl}naphthalene-2-carboxamide

InChIKey

MSTXJJGAXXJCBY-UHFFFAOYSA-N

INCHI

1S/C26H27FN4O2/c27-22-6-3-7-23(17-22)31-18-29-25(33)26(31)10-13-30(14-11-26)15-12-28-24(32)21-9-8-19-4-1-2-5-20(19)16-21/h1-9,16-17H,10-15,18H2,(H,28,32)(H,29,33)

Isomere SMILES

C1CN(CCC12C(=O)NCN2C3=CC(=CC=C3)F)CCNC(=O)C4=CC5=CC=CC=C5C=C4

PubChem CID

46937439

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxamides
• Alternative Parents: Phenylimidazolidines Alpha amino acids and derivatives Azaspirodecane derivatives Aniline and substituted anilines Dialkylarylamines 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: 2-naphthalenecarboxamide - Phenylimidazolidine - Alpha-amino acid or derivatives - Azaspirodecane - Dialkylarylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Imidazolidinone - Monocyclic benzene moiety - Piperidine - Aryl halide - Aryl fluoride - Imidazolidine - Tertiary aliphatic amine - Tertiary amine - Lactam - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
• 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

Zugehörige Ziele (menschlich)

PLD2 Tchem Phospholipase D2 (3 Activities)

Discover Target: PLD2

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

PLD1 Tchem Phospholipase D1 (469 Activities)

Discover Target: PLD1

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

SNCA Tchem Alpha-synuclein (10960 Activities)

Discover Target: SNCA

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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

Zugehörige Ziele (nicht menschlich)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Brain (1 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

SARS-CoV-2 (38078 Activities)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 446.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 446.212 Da
• Monoisotopic Mass: 446.212 Da
• Topological Polar Surface Area: 64.700 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 710.000
• 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