NCT-505 - Moligand™, ≥98% , CAS No.2231079-74-4

CAS: 2231079-74-4 Cat. No.: N646703 Formula: C₂₇H₂₈FN₅O₃S Peso molecolare: 521.61 PubChem CID: 134821685

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifiche e purezza

Moligand™, ≥98%

Meccanismi biochimici e fisiologici

NCT-505 is a potent and selective aldehyde dehydrogenase (ALDH1A1) inhibitor, with an IC 50 of 7 nM, and weakly inhibits hALDH1A2, hALDH1A3, hALDH2, hALDH3A1 ( IC 50 s, >57, 22.8, 20.1, >57 μM).

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

≥98%

Nomi e identificatori

• Sorrisi canonici: CS(=O)(=O)N1CCN(CC1)C(=O)C2=CN=C3C=CC(=CC3=C2N4CCC(CC4)(C#N)C5=CC=CC=C5)F
• IUPAC Name: 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile
• InChIKey: XMNLWOQHMQRHDV-UHFFFAOYSA-N
• INCHI: 1S/C27H28FN5O3S/c1-37(35,36)33-15-13-32(14-16-33)26(34)23-18-30-24-8-7-21(28)17-22(24)25(23)31-11-9-27(19-29,10-12-31)20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3
• Isomeri SMILES: CS(=O)(=O)N1CCN(CC1)C(=O)C2=CN=C3C=CC(=CC3=C2N4CCC(CC4)(C#N)C5=CC=CC=C5)F
• PubChem CID: 134821685
• Peso molecolare: 521.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline-3-carboxamides
• Alternative Parents: Phenylpiperidines Haloquinolines 4-aminoquinolines Pyridinecarboxylic acids and derivatives Dialkylarylamines Aralkylamines Aminopyridines and derivatives Piperazines Organosulfonamides Organic sulfonamides Benzene and substituted derivatives Aryl fluorides Vinylogous amides Tertiary carboxylic acid amides Sulfonyls Heteroaromatic compounds Amino acids and derivatives Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxamide - Phenylpiperidine - 4-aminoquinoline - Haloquinoline - Aminoquinoline - Pyridine carboxylic acid or derivatives - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aralkylamine - Aminopyridine - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Pyridine - Piperidine - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Nitrile - Carbonitrile - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position.
• 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)

ALDH1A1 Tchem Retinal dehydrogenase 1 (10 Activities)

Discover Target: ALDH1A1

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)

Discover Target: KCNH2

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

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

Obiettivi associati (non umani)

Mus musculus (284745 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 : 100 mg/mL (191.71 mM; Need ultrasonic)
• Peso molecolare: 521.600 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 521.19 Da
• Monoisotopic Mass: 521.19 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 972.000
• 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