diprovocim-1 - Moligand™ , Agonist of TLR2, CAS No.D609913, Agonist of TLR2

CAS: D609913 Cat. No.: D609913 PubChem CID: 137553173

GRADE & PURITY Moligand™

Synonyms

compound 3

Storage

Room temperature

Specifications

동의어

compound 3

사양 및 순도

Moligand™

보관 조건

Room temperature

등급

Moligand™

작업 유형

AGONIST

작동 메커니즘

Agonist of TLR2

이름과 식별자

정식 스마일

O=C(c1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(=O)N[C@H]1C[C@@H]1c1ccccc1)N1C[C@H]([C@@H](C1)C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(=O)N[C@H]1C[C@@H]1c1ccccc1

IUPAC Name

(3S,4S)-1-{4-[(3S,4S)-3,4-bis({[(1S,2R)-2-phenylcyclopropyl]carbamoyl})pyrrolidine-1-carbonyl]benzoyl}-N3,N4-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

InChIKey

ABZBNXFGYUSVCJ-UYMKNZQYSA-N

INCHI

1S/C56H56N6O6/c63-51(57-47-25-39(47)33-13-5-1-6-14-33)43-29-61(30-44(43)52(64)58-48-26-40(48)34-15-7-2-8-16-34)55(67)37-21-23-38(24-22-37)56(68)62-31-45(53(65)59-49-27-41(49)35-17-9-3-10-18-35)46(32-62)54(66)60-50-28-42(50)36-19-11-4-12-20-36/h1-24,39-50H,25-32H2,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+/m1/s1

이성체 SMILES

C1[C@@H]([C@H]1NC(=O)[C@@H]2CN(C[C@H]2C(=O)N[C@H]3C[C@@H]3C4=CC=CC=C4)C(=O)C5=CC=C(C=C5)C(=O)N6C[C@H]([C@@H](C6)C(=O)N[C@H]7C[C@@H]7C8=CC=CC=C8)C(=O)N[C@H]9C[C@@H]9C1=CC=CC=C1)C1=CC=CC=C1

PubChem CID

137553173

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: Benzamides
• Alternative Parents: Pyrrolidinecarboxamides N-acylpyrrolidines Benzoyl derivatives Tertiary carboxylic acid amides Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Pyrrolidine-3-carboxamide - Pyrrolidine carboxylic acid or derivatives - N-acylpyrrolidine - Benzoyl - Tertiary carboxylic acid amide - Pyrrolidine - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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

관련 대상(인간)

TLR2 Tchem Toll-like receptor 2 (2 Activities)

Discover Target: TLR2

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

TLR2 Tchem Toll-like receptor 2 (975 Activities)

Discover Target: TLR2

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

TLR2 Tchem Toll-like receptor 1/2 (401 Activities)

Discover Target: TLR2

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

관련 대상(비인간)

Mus musculus (284745 Activities)

Explore this target

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

Splenocyte (1641 Activities)

Explore this target

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

Tlr1 Toll-like receptor 1 (1 Activities)

Discover Target: Tlr1

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 909.100 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 14
• Exact Mass: 908.426 Da
• Monoisotopic Mass: 908.426 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 68
• Formal Charge: 0
• Complexity: 1620.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• 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

자주 묻는 질문

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.

How should this product be stored?

Store at room temperature.

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

The CAS Number is D609913. InChIKey ABZBNXFGYUSVCJ-UYMKNZQYSA-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.