Apinocaltamide - Moligand™, ≥99% , Voltage-gated T-type calcium channel blocker, CAS No.1838651-58-3, Voltage-gated T-type calcium channel blocker

CAS: 1838651-58-3 Cat. No.: A649302 Summenformel: C₂₂H₁₈F₃N₅O Molekulargewicht: 425.41 PubChem CID: 118560618

QUALITÄT & REINHEIT Moligand™, ≥99%

Synonyms

N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide | NBI827104 | NBI-827104 | Benzeneacetamide, N-[1-[(5-cyano-2-pyridinyl)methyl]-1H-pyrazol-3-yl]-4-[1-(trifluoromethyl)cyclopropyl]-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Übersicht

Apinocaltamide (ACT-709478) is a potent, selective brain penetrating T-type calcium channel blocker. ACT-709478 is used in the research of generalized epilepsies.

Spezifikationen

Synonyme

N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide | NBI827104 | NBI-827104 | Benzeneacetamide, N-[1-[(5-cyano-2-pyridinyl)methyl]-1H-pyrazol-3-yl]-4-[1-(trifluoromethyl)cyclopropyl]-

Spezifikationen & Reinheit

Moligand™, ≥99%

Biochemische und physiologische Mechanismen

Apinocaltamide (ACT-709478) is a potent, selective, orally active, and brain penetrating T-type calcium channel blocker. ACT-709478 is used in the research of generalized epilepsies.

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

BLOCKER

Mechanismus der Wirkung

Voltage-gated T-type calcium channel blocker

Reinheit

≥99%

Produkteigenschaften

ALogP

3.3

Namen und Kennungen

Pubchem Sid

528763323

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528763323

Kanonisches Lächeln

C1CC1(C2=CC=C(C=C2)CC(=O)NC3=NN(C=C3)CC4=NC=C(C=C4)C#N)C(F)(F)F

IUPAC Name

N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide

InChIKey

LSYANGLAZUZYFX-UHFFFAOYSA-N

INCHI

1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31)

Isomere SMILES

C1CC1(C2=CC=C(C=C2)CC(=O)NC3=NN(C=C3)CC4=NC=C(C=C4)C#N)C(F)(F)F

Alternative CAS-Nummer

1838651-58-3

PubChem CID

118560618

MeSH-Eintrag

ACT-709478;N-(1-((5-cyanopyridin-2-yl)methyl)pyrazol-3-yl)-2-(4-(1-(trifluoromethyl)cyclopropyl)phenyl)acetamide

Molekulargewicht

425.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Phenylacetamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenylacetamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetamides
• Alternative Parents: N-arylamides 3-pyridinecarbonitriles Imidolactams Pyrazoles Heteroaromatic compounds Secondary carboxylic acid amides Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylacetamide - 3-pyridinecarbonitrile - N-arylamide - Imidolactam - Pyridine - Heteroaromatic compound - Pyrazole - Azole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Nitrile - Carbonitrile - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
• 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

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CACNA1H Tclin Voltage-dependent T-type calcium channel subunit alpha-1H (1 Activities)

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

CACNA1G Tclin Voltage-dependent T-type calcium channel subunit alpha-1G (1 Activities)

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CACNA1I Tclin Voltage-dependent T-type calcium channel subunit alpha-1I (2 Activities)

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

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

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (1 Activities)

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

CACNA1H Tclin Voltage-gated T-type calcium channel alpha-1H subunit (1913 Activities)

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

SCN1A Tclin Sodium channel protein type I alpha subunit (483 Activities)

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

KCNH2 Tclin HERG (29587 Activities)

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

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

CASR Tclin Calcium sensing receptor (766 Activities)

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CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)

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

TACR2 Tchem Neurokinin 2 receptor (3341 Activities)

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

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

UTS2R Tchem Urotensin II receptor (1388 Activities)

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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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)

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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CACNA1A Tchem Voltage-gated P/Q-type calcium channel alpha-1A subunit (4 Activities)

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

LPAR3 Tchem Lysophosphatidic acid receptor Edg-7 (471 Activities)

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

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

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

CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)

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U2OS (164939 Activities)

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NMUR1 Tchem Neuromedin-U receptor 1 (374 Activities)

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

HCN4 Tclin Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (92 Activities)

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

KCNQ1 Tclin Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (185 Activities)

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

KCNQ2 Tclin Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (372 Activities)

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

KCNJ3 Tchem Kir3.1/Kir3.4 (583 Activities)

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

HEK-293T (167025 Activities)

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KCND3 Tclin Kv channel-interacting protein 2/Potassium voltage-gated channel subfamily D member 3 (9 Activities)

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

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Sigmar1 Sigma opioid receptor (160 Activities)

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

Cacna1d Voltage-gated L-type calcium channel alpha-1D subunit (336 Activities)

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

Scn2a Sodium channel protein type II alpha subunit (191 Activities)

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

Scn8a Sodium channel protein type VIII alpha subunit (53 Activities)

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

Cacna1g Voltage-gated T-type calcium channel alpha-1G subunit (1 Activities)

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

Cacna1i Voltage-gated T-type calcium channel alpha-1I subunit (2 Activities)

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Salmonella typhimurium (15756 Activities)

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Cavia porcellus (23802 Activities)

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Canis familiaris (36305 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Cynomolgus monkey (4946 Activities)

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Kcnj2 Inward rectifier potassium channel 2 (11 Activities)

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Cacna1h Voltage-dependent T-type calcium channel subunit alpha-1H (2 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : ≥ 125 mg/mL (293.83 mM)
• Molekulargewicht: 425.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 425.146 Da
• Monoisotopic Mass: 425.146 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 693.000
• 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