(S)-(+)-N-3-Benzylnirvanol - ≥97% , CAS No.790676-40-3

CAS: 790676-40-3 Cat. No.: S136883 Summenformel: C₁₈H₁₈N₂O₂ Molekulargewicht: 294.35 EG-Nummer: 635-986-7

GRADE & PURITY ≥97%

Synonyms

BCP24758 | (5S)-(+)-5-Ethyl-5-phenyl-3-(phenylmethyl)-2,4-imidazolidinedione | (+)-N-3-Benzylnirvanol, >=98% (HPLC), powder | AKOS025295762 | (+)-N-3-Benzylnirvanol | DTXSID00654527 | (S)-3-Benzyl-5-ethyl-5-phenylimidazolidine-2,4-dione | BDBM50207551 | (

Storage

Store at 2-8°C

Shipped In

Wet ice

Übersicht

A potent and selective human CYP2C19 inhibitor

Specifications

Synonyme

BCP24758 | (5S)-(+)-5-Ethyl-5-phenyl-3-(phenylmethyl)-2,4-imidazolidinedione | (+)-N-3-Benzylnirvanol, >=98% (HPLC), powder | AKOS025295762 | (+)-N-3-Benzylnirvanol | DTXSID00654527 | (S)-3-Benzyl-5-ethyl-5-phenylimidazolidine-2,4-dione | BDBM50207551 | (

Spezifikationen & Reinheit

≥97%

Biochemische und physiologische Mechanismen

(+)-N-3-Benzyl-nirvanol is a potent selective CYP2C19 inhibitor. CYP2C19 has a high frequency of drug resistance; highly polymorphic.

Storage

Store at 2-8°C

Verschickt in

Wet ice

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

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

504770167

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770167

Kanonisches Lächeln

CCC1(C(=O)N(C(=O)N1)CC2=CC=CC=C2)C3=CC=CC=C3

IUPAC Name

(5S)-3-benzyl-5-ethyl-5-phenylimidazolidine-2,4-dione

InChIKey

ZMZDHUHMXXALFX-SFHVURJKSA-N

INCHI

1S/C18H18N2O2/c1-2-18(15-11-7-4-8-12-15)16(21)20(17(22)19-18)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3,(H,19,22)/t18-/m0/s1

Isomere SMILES

CC[C@@]1(C(=O)N(C(=O)N1)CC2=CC=CC=C2)C3=CC=CC=C3

WGK Deutschland

3

Molekulargewicht

294.35

Reaxy-Rn

283148

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=283148&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azolidines
      • Subclass Imidazolidines
        • Ebene5 Imidazolidinones
          • Ebene6 Imidazolidinediones
            • Ebene7 Hydantoins
              • Ebene8 Phenylhydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones - Hydantoins
• Direct Parent: Phenylhydantoins
• Alternative Parents: Phenylimidazolidines Alpha amino acids and derivatives N-acyl ureas Benzene and substituted derivatives Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylhydantoin - Phenylimidazolidine - Alpha-amino acid or derivatives - N-acyl urea - Ureide - Monocyclic benzene moiety - Benzenoid - Dicarboximide - Urea - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl 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)

CYP2C19 Tchem Cytochrome P450 2C19 (9 Activities)

Discover Target: CYP2C19

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

U2OS (164939 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in DMSO (>20 mg/ml), and methanol. Insoluble in water.
• Molekulargewicht: 294.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 294.137 Da
• Monoisotopic Mass: 294.137 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 425.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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