ACT-451840 - Moligand™ , CAS No.1839508-99-4

CAS: 1839508-99-4 Cat. No.: A607393 PubChem CID: 53303762

GRADE & PURITY Moligand™

Synonyms

HY-111817 | FO890BDO84 | SCHEMBL2222949 | ACT451840 | ACT-451840 | Z3715104778 | Actelion-451840 | EN300-7434152 | (2E)-N-([4-(4-Acetylpiperazin-1-yl)phenyl]methyl)-3-(4-tert-butylphenyl)-n-[(2s)-1-(4-[(4-cyanophenyl)methyl]piperazin-1-yl)-1-oxo-3-phenylp

Storage

Room temperature

Specifications

Sinonimi

HY-111817 | FO890BDO84 | SCHEMBL2222949 | ACT451840 | ACT-451840 | Z3715104778 | Actelion-451840 | EN300-7434152 | (2E)-N-([4-(4-Acetylpiperazin-1-yl)phenyl]methyl)-3-(4-tert-butylphenyl)-n-[(2s)-1-(4-[(4-cyanophenyl)methyl]piperazin-1-yl)-1-oxo-3-phenylp

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

INHIBITOR

Nomi e identificatori

• Sorrisi canonici: N#Cc1ccc(cc1)CN1CCN(CC1)C(=O)[C@@H](N(C(=O)/C=C/c1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)N1CCN(CC1)C(=O)C)Cc1ccccc1
• IUPAC Name: (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
• InChIKey: BQZUYCCCNXOADJ-TVNMEPFQSA-N
• INCHI: 1S/C47H54N6O3/c1-36(54)50-28-30-51(31-29-50)43-21-16-41(17-22-43)35-53(45(55)23-18-37-14-19-42(20-15-37)47(2,3)4)44(32-38-8-6-5-7-9-38)46(56)52-26-24-49(25-27-52)34-40-12-10-39(33-48)11-13-40/h5-23,44H,24-32,34-35H2,1-4H3/b23-18+/t44-/m0/s1
• Isomeri SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)CN([C@@H](CC3=CC=CC=C3)C(=O)N4CCN(CC4)CC5=CC=C(C=C5)C#N)C(=O)/C=C/C6=CC=C(C=C6)C(C)(C)C
• PubChem CID: 53303762

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: Cinnamic acids and derivatives N-arylpiperazines Amphetamines and derivatives Alpha amino acids and derivatives Phenylpropanes Benzonitriles Benzylamines Aniline and substituted anilines Dialkylarylamines Styrenes Phenylmethylamines N-alkylpiperazines Aralkylamines Tertiary carboxylic acid amides Acetamides Trialkylamines Azacyclic compounds Nitriles Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid or derivatives - Phenylpiperazine - N-arylpiperazine - Alpha-amino acid or derivatives - Amphetamine or derivatives - Phenylpropane - Benzonitrile - Benzylamine - Phenylmethylamine - Styrene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Acetamide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Azacycle - Nitrile - Carbonitrile - Carboxylic acid derivative - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organooxygen compound - Cyanide - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 751.000 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 750.426 Da
• Monoisotopic Mass: 750.426 Da
• Topological Polar Surface Area: 91.200 Ų
• Heavy Atom Count: 56
• Formal Charge: 0
• Complexity: 1340.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Domande frequenti

How should this product be stored?

Store at room temperature.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1839508-99-4. InChIKey BQZUYCCCNXOADJ-TVNMEPFQSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.