NKP608 - ≥99% , CAS No.177707-12-9

CAS: 177707-12-9 Cat. No.: N125026 Summenformel: C₃₁H₂₄ClF₆N₃O₂ Molekulargewicht: 619.98

GRADE & PURITY ≥99%

Synonyms

CGP-608 | ((2r,4s)-N-[1-{3,5-bis(trifluoromethyl)-benzoyl}-2-(4-chloro-benzyl)-4-piperidinyl]-quinoline-4-carboxamide) | NCGC00378898-01 | 4-Quinolinecarboxamide, N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]-4-piperidinyl]- |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

CGP-608 | ((2r,4s)-N-[1-{3,5-bis(trifluoromethyl)-benzoyl}-2-(4-chloro-benzyl)-4-piperidinyl]-quinoline-4-carboxamide) | NCGC00378898-01 | 4-Quinolinecarboxamide, N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]-4-piperidinyl]- |

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

NKP608 is a non-peptidic derivative of 4-aminopiperidine which acts as a selective, specific and potent antagonist at the neurokinin-1 (NK-1) receptor both in vitro and in vivo. In vitro, the binding of NKP608 to bovine retina was charact

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Aktionsart

ANTAGONIST

Reinheit

≥99%

Namen und Kennungen

• Kanonisches Lächeln: C1CN(C(CC1NC(=O)C2=CC=NC3=CC=CC=C23)CC4=CC=C(C=C4)Cl)C(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
• IUPAC Name: N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]quinoline-4-carboxamide
• InChIKey: NXLUTEDAEFXMQR-BJKOFHAPSA-N
• INCHI: 1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1
• Isomere SMILES: C1CN([C@@H](C[C@H]1NC(=O)C2=CC=NC3=CC=CC=C23)CC4=CC=C(C=C4)Cl)C(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
• Molekulargewicht: 619.98
• Reaxy-Rn: 13856716
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13856716&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Quinoline carboxamides 2-benzylpiperidines Trifluoromethylbenzenes Pyridinecarboxylic acids and derivatives Benzamides Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Alkyl fluorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Benzylpiperidine - 2-benzylpiperidine - Quinoline-4-carboxamide - Trifluoromethylbenzene - Quinoline - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Pyridine carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Piperidine - Pyridine - Tertiary carboxylic acid amide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organofluoride - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Organonitrogen compound - Alkyl fluoride - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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

Zugehörige Ziele (menschlich)

TACR1 Tclin Substance-P receptor (1 Activities)

Discover Target: TACR1

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

TACR1 Tclin Neurokinin 1 receptor (6273 Activities)

Discover Target: TACR1

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

TACR1 Substance-P receptor (55 Activities)

Discover Target: TACR1

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO
• Molekulargewicht: 620.000 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 619.146 Da
• Monoisotopic Mass: 619.146 Da
• Topological Polar Surface Area: 62.300 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 950.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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