BMS-813160 - ≥98% , C-C chemokine receptor type 5 antagonist, CAS No.1286279-29-5, C-C chemokine receptor type 5 antagonist

CAS: 1286279-29-5 Cat. No.: B412168 分子式: C₂₅H₄₀N₈O₂ 分子量: 484.64 PubChem CID: 51039119

GRADE & PURITY ≥98%

Synonyms

BMS 813160 [WHO-DD] | AC-31373 | BMS 813160 | BMS 813160 - Bio-X | Acetamide, N-((1R,2S,5R)-5-((1,1-dimethylethyl)amino)-2-((3S)-3-((7-(1,1-dimethylethyl)pyrazolo(1,5-a)-1,3,5-triazin-4-yl)amino)-2-oxo-1-pyrrolidinyl)cyclohexyl)- | BMS813160 | BMS-813160

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

BMS-813160 BMS-813160 is a potent, well-absorbed dual CCR2 and CCR5 chemokine antagonist. BMS-813160 inhibits inflammatory processes, angiogenesis, tumor cell migration, tumor cell proliferation and invasion.

Targets

CCR2 ; CCR5

Specifications

同義語

BMS 813160 [WHO-DD] | AC-31373 | BMS 813160 | BMS 813160 - Bio-X | Acetamide, N-((1R,2S,5R)-5-((1,1-dimethylethyl)amino)-2-((3S)-3-((7-(1,1-dimethylethyl)pyrazolo(1,5-a)-1,3,5-triazin-4-yl)amino)-2-oxo-1-pyrrolidinyl)cyclohexyl)- | BMS813160 | BMS-813160

仕様と純度

≥98%

生化学的・生理学的メカニズム

BMS-813160 is a potent, well-absorbed dual CCR2 and CCR5 chemokine antagonist. BMS-813160 inhibits inflammatory processes, angiogenesis, tumor cell migration, tumor cell proliferation and invasion.

保管条件

Protected from light,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。

アクションタイプ

ANTAGONIST

作用メカニズム

C-C chemokine receptor type 5 antagonist

純度

≥98%

製品の性質

• ALogP: 2.7

名前と識別子

• パブケム・シド: 488201477
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488201477
• カノニカル・スマイル: CC(=O)NC1CC(CCC1N2CCC(C2=O)NC3=NC=NC4=CC(=NN43)C(C)(C)C)NC(C)(C)C
• IUPAC Name: N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(7-tert-butylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide
• InChIKey: CMVHFGNTABZQJU-HCXYKTFWSA-N
• INCHI: 1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/t16-,17+,18-,19+/m1/s1
• 異性体SMILES: CC(=O)N[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@@H](C2=O)NC3=NC=NC4=CC(=NN43)C(C)(C)C)NC(C)(C)C
• PubChem CID: 51039119
• 分子量: 484.64

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

• 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
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Pyrazolo[1,5-a][1,3,5]triazines Pyrazolotriazines Cyclohexylamines N-aliphatic s-triazines Secondary alkylarylamines 1,3,5-triazines N-alkylpyrrolidines Pyrrolidine-2-ones Acetamides Heteroaromatic compounds Tertiary carboxylic acid amides Pyrazoles Tertiary amines Lactams Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Pyrazolo[1,5-a][1,3,5]triazine - Pyrazolotriazine - Amino-1,3,5-triazine - Aminotriazine - Cyclohexylamine - Secondary aliphatic/aromatic amine - N-aliphatic s-triazine - Pyrrolidone - 1,3,5-triazine - 2-pyrrolidone - N-alkylpyrrolidine - Triazine - Azole - Pyrazole - Heteroaromatic compound - Pyrrolidine - Acetamide - Tertiary carboxylic acid amide - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Secondary amine - Organoheterocyclic compound - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Organooxygen compound - Amine - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

関連ターゲット（人間）

CCR2 Tchem C-C chemokine receptor type 2 (3 Activities)

Discover Target: CCR2

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

CCR5 Tclin C-C chemokine receptor type 5 (3 Activities)

Discover Target: CCR5

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CCR1 Tchem C-C chemokine receptor type 1 (1730 Activities)

Discover Target: CCR1

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

CCR4 Tclin C-C chemokine receptor type 4 (2819 Activities)

Discover Target: CCR4

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

CCR5 Tclin C-C chemokine receptor type 5 (5640 Activities)

Discover Target: CCR5

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

CXCR2 Tchem Interleukin-8 receptor B (3491 Activities)

Discover Target: CXCR2

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

CCR2 Tchem C-C chemokine receptor type 2 (5628 Activities)

Discover Target: CCR2

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 97 mg/mL (200.14 mM); Ethanol: 97 mg/mL (200.14 mM); Water: Insoluble
• 感度: Light sensitive
• 分子量: 484.600 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 484.327 Da
• Monoisotopic Mass: 484.327 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 778.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

参考文献

1. Ding Qiu, Shuishen Zhang, Chanyan Huang, Xinying Wang, Jianping Deng, Haiyang Sun, Bingbing Feng, Ying Tan, Kaile Ji, Shaoting Xu, Xiaoqi Ye, Chao Cheng, Shigeru Kakuta, Yoshiyuki Adachi, Yoichiro Iwakura, Shuai Wang, Shaowei Dong, Ce Tang.  (2025)  Dectin-1 facilitates lung fungal-mediated pulmonary fibrosis.  IMMUNITY,  58  (7): (1811-1829).  [PMID:40494347] [10.1016/j.immuni.2025.05.007]