SBC-110736 - ≥98% , CAS No.1629166-02-4

CAS: 1629166-02-4 Cat. No.: S412188 분자식: C₂₆H₂₇N₃O₂ 분자량: 413.51 PubChem CID: 78425817

GRADE & PURITY ≥98%

Synonyms

N-[4-(2-Phenyl-4-p-tolyl-piperazine-1-carbonyl)-phenyl]-acetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

SBC-110736 SBC-110736 is an inhibitor of proprotein convertase subtilisin kexin type 9 (PCSK9) that lowers cholesterol levels in mice.

Targets

PCSK9

Specifications

동의어

N-[4-(2-Phenyl-4-p-tolyl-piperazine-1-carbonyl)-phenyl]-acetamide

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

SBC-110736 is an inhibitor of proprotein convertase subtilisin kexin type 9 (PCSK9) that lowers cholesterol levels in mice.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

제품 특성

• ALogP: 4.092
• HBD 수: 1
• 회전 가능한 결합: 4

이름과 식별자

• Pubchem Sid: 504772439
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772439
• 정식 스마일: CC1=CC=C(C=C1)N2CCN(C(C2)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)NC(=O)C
• IUPAC Name: N-[4-[4-(4-methylphenyl)-2-phenylpiperazine-1-carbonyl]phenyl]acetamide
• InChIKey: PILMFSWQYWYOJC-UHFFFAOYSA-N
• INCHI: 1S/C26H27N3O2/c1-19-8-14-24(15-9-19)28-16-17-29(25(18-28)21-6-4-3-5-7-21)26(31)22-10-12-23(13-11-22)27-20(2)30/h3-15,25H,16-18H2,1-2H3,(H,27,30)
• 이성체 SMILES: CC1=CC=C(C=C1)N2CCN(C(C2)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)NC(=O)C
• PubChem CID: 78425817
• 분자량: 413.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Phenylpiperazines N-arylpiperazines Acetanilides Benzamides N-acetylarylamines Aminotoluenes Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Aralkylamines Tertiary carboxylic acid amides Acetamides Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - N-arylpiperazine - Phenylpiperazine - Acetanilide - Benzamide - N-acetylarylamine - Anilide - N-arylamide - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aminotoluene - Aniline or substituted anilines - Aralkylamine - Toluene - Piperazine - 1,4-diazinane - Acetamide - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Tertiary amine - Amino acid or derivatives - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 83 mg/mL (200.72 mM); Ethanol: 3 mg/mL (7.25 mM); Water: Insoluble
• DMSO(mg/mL) 최대 용해도: 83
• DMSO(mM) 최대 용해도: 200.720659718024
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 413.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 413.21 Da
• Monoisotopic Mass: 413.21 Da
• Topological Polar Surface Area: 52.700 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 602.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1