Name: BMS-1166 - Moligand™, ≥98% , CAS No.1818314-88-3
SKU: B414226
Availability: InStock

BMS-1166 - Moligand™, ≥98% , CAS No.1818314-88-3

CAS: 1818314-88-3 Cat. No.: B414226 分子式: C₃₆H₃₃ClN₂O₇ 分子量: 641.11

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BMS-1166 - Moligand™, ≥98% CAS No(1818314-88-3) by Aladdin Scientific

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注文可能

GRADE & PURITY Moligand™ ? ≥98%

Synonyms

D-Proline,1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-4-hydroxy-,(4R)-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要 Specifications 製品の性質名前と識別子 Documentation Advanced Data Taxonomic Classification 3 D構造関連ターゲット（人間）関連ターゲット（非人間）作用メカニズム証明書（CoA、COO、BSE/TSEと分析図）化学的性質と物理的性質よくある質問と記事ソリューション計算機レビュー

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Why this grade

Moligand™, ≥98% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

概要

Information

BMS-1166 BMS-1166 is a novel and potent small molecule inhibitor of the PD-1/PD-L1 interaction with an IC50 of 1.4 nM.

Targets

PD-1/PD-L1 interaction 1.4 nM

In vitro

BMS-1166 presents low toxicity towards tested cell lines and blocks the interaction of soluble PD-L1 with the cell surface-expressed PD-1. BMS-1166 alleviates the inhibitory effect of the soluble PD-L1 on the T-cell receptor-mediated activation of T-lymphocytes.

Specifications

同義語

D-Proline,1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-4-hydroxy-,(4R)-

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

BMS-1166 is a novel and potent small molecule inhibitor of the PD-1/PD-L1 interaction with an IC50 of 1.4 nM.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

純度

≥98%

製品の性質

ALogP

3.323

hba_count

HBD数

回転可能な結合

名前と識別子

パブケム・シド

504772866

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504772866

カノニカル・スマイル

CC1=C(C=CC=C1C2=CC3=C(C=C2)OCCO3)COC4=C(C=C(C(=C4)OCC5=CC(=CC=C5)C#N)CN6CC(CC6C(=O)O)O)Cl

IUPAC Name

(2R,4R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

InChIKey

QBXVXKRWOVBUDB-GRKNLSHJSA-N

INCHI

1S/C36H33ClN2O7/c1-22-26(6-3-7-29(22)25-8-9-32-35(14-25)44-11-10-43-32)21-46-34-16-33(45-20-24-5-2-4-23(12-24)17-38)27(13-30(34)37)18-39-19-28(40)15-31(39)36(41)42/h2-9,12-14,16,28,31,40H,10-11,15,18-21H2,1H3,(H,41,42)/t28-,31-/m1/s1

異性体SMILES

CC1=C(C=CC=C1C2=CC3=C(C=C2)OCCO3)COC4=C(C=C(C(=C4)OCC5=CC(=CC=C5)C#N)CN6C[C@@H](C[C@@H]6C(=O)O)O)Cl

分子量

641.11

Reaxy-Rn

55690739

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=55690739&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - 分類 Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Amino acids and derivatives
        Level6 Alpha amino acids and derivatives
        Level7 Proline and derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
分類	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Proline and derivatives
Alternative Parents	D-alpha-amino acids Benzo-1,4-dioxanes Pyrrolidine carboxylic acids Phenylmethylamines Phenoxy compounds Phenol ethers Benzylamines Benzonitriles Chlorobenzenes Aralkylamines Alkyl aryl ethers Para dioxins N-alkylpyrrolidines 1,3-aminoalcohols Trialkylamines Secondary alcohols Amino acids Oxacyclic compounds Nitriles Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Proline or derivatives - D-alpha-amino acid - Benzodioxane - Benzo-1,4-dioxane - Alpha-amino acid - Phenoxy compound - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Phenylmethylamine - Phenol ether - Benzylamine - Benzonitrile - Aralkylamine - Halobenzene - Chlorobenzene - Alkyl aryl ether - Benzenoid - N-alkylpyrrolidine - Para-dioxin - Monocyclic benzene moiety - Pyrrolidine - 1,3-aminoalcohol - Amino acid - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Nitrile - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
説明	This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
External Descriptors	Not available
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

3 D構造

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レビュー

Need help choosing the grade?

Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.

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Bulk & Custom Packaging Need larger quantities or custom specifications? Contact our team for a tailored quote.

Lot Number	Certificate Type	日付	商品
H2220361	Certificate of Analysis	Jun 12, 2025	B414226
H2220359	Certificate of Analysis	Jun 12, 2025	B414226
H2220351	Certificate of Analysis	Jun 12, 2025	B414226
C2504194	Certificate of Analysis	Jun 20, 2022	B414226

溶解度	Solubility (25°C) In vitro DMSO: 100 mg/mL (155.97 mM); Ethanol: 13 mg/mL (20.27 mM); Water: Insoluble;
DMSO（mg / mL）最大溶解度	100
DMSO（mM）最大溶解度	155.97947310134
水（mg / mL）最大溶解度	＜1
分子量	641.100 g/mol
XLogP3	3.600
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	10
Exact Mass	640.198 Da
Monoisotopic Mass	640.198 Da
Topological Polar Surface Area	121.000 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	1060.000
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