BMS-1001 - 10mM in DMSO , CAS No.2113650-03-4

CAS: 2113650-03-4 Cat. No.: B422564 Molecular Weight: 594.65

GRADE & PURITY 10mM in DMSO

Synonyms

D-​Serine,N-​[[2-​[(3-​cyanophenyl)​methoxy]​-​4-​[[3-​(2,​3-​dihydro-​1,​4-​benzodioxin-​6-​yl)​-​2-​methylphenyl]​methoxy]​-​5-​methylphenyl]​methyl]​-

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

BMS-1001 BMS-1001 is a potent inhibitor of PD-1/PD-L1 interaction with EC50 of 253 nM. BMS-1001 alleviates the inhibitory effect of the soluble PD-L1 on the T-cell receptor-mediated activation of T-lymphocytes.

Targets

PD-1/PD-L1 (Cell-free assay) 253 nM(EC50)

In vitro

BMS-1001 alleviates the inhibitory effect of the soluble PD-L1 on the T-cell receptor-mediated activation of T-lymphocytes. BMS-1001 is effective in attenuating the inhibitory effect of the cell surface-associated PD-L1.

Cell Research(from reference)

Cell lines：PD-L1⁺ aAPC/CHO-K1 cells (aAPCs), PD-1 Effector Cells (ECs) 

Concentrations：0.12 μM, 0.3 μM, 1.2 μM, 3 μM 

Incubation Time：24 h 

Specifications

Synonyms

D-​Serine, N-​[[2-​[(3-​cyanophenyl)​methoxy]​-​4-​[[3-​(2, ​3-​dihydro-​1, ​4-​benzodioxin-​6-​yl)​-​2-​methylphenyl]​methoxy]​-​5-​methylphenyl]​methyl]​-

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

BMS-1001 is a potent inhibitor of PD-1/PD-L1 interaction with EC50 of 253 nM. BMS-1001 alleviates the inhibitory effect of the soluble PD-L1 on the T-cell receptor-mediated activation of T-lymphocytes.

Storage

Protected from light, Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Product Properties

• ALogP: 3.03
• hba_count: 5
• HBD Count: 2
• Rotatable Bond: 12

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1OCC2=C(C(=CC=C2)C3=CC4=C(C=C3)OCCO4)C)OCC5=CC(=CC=C5)C#N)CNC(CO)C(=O)O
• IUPAC Name: (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid
• InChIKey: UWNXGZKSIKQKAH-SSEXGKCCSA-N
• INCHI: 1S/C35H34N2O7/c1-22-13-28(18-37-30(19-38)35(39)40)33(43-20-25-6-3-5-24(14-25)17-36)16-32(22)44-21-27-7-4-8-29(23(27)2)26-9-10-31-34(15-26)42-12-11-41-31/h3-10,13-16,30,37-38H,11-12,18-21H2,1-2H3,(H,39,40)/t30-/m1/s1
• Isomeric SMILES: CC1=CC(=C(C=C1OCC2=C(C(=CC=C2)C3=CC4=C(C=C3)OCCO4)C)OCC5=CC(=CC=C5)C#N)CN[C@H](CO)C(=O)O
• Molecular Weight: 594.65
• Reaxy-Rn: 42964209
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=42964209&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Serine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Serine and derivatives
• Alternative Parents: D-alpha-amino acids Benzo-1,4-dioxanes Phenylmethylamines Phenoxy compounds Phenol ethers Benzylamines Benzonitriles Toluenes Beta hydroxy acids and derivatives Aralkylamines Alkyl aryl ethers Para dioxins Amino acids Oxacyclic compounds Nitriles Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Serine or derivatives - D-alpha-amino acid - Benzodioxane - Benzo-1,4-dioxane - Alpha-amino acid - Phenoxy compound - Phenylmethylamine - Phenol ether - Benzylamine - Benzonitrile - Aralkylamine - Toluene - Beta-hydroxy acid - Alkyl aryl ether - Benzenoid - Para-dioxin - Hydroxy acid - Monocyclic benzene moiety - Amino acid - Oxacycle - Organoheterocyclic compound - Secondary amine - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Ether - Secondary aliphatic amine - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as serine and derivatives. These are compounds containing serine or a derivative thereof resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Associated Targets(Human)

CD274 Tclin Programmed cell death 1 ligand 1 (1 Activities)

Discover Target: CD274

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

Jurkat (10389 Activities)

Explore this target

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

CD274 Tclin Programmed cell death 1 ligand 1 (299 Activities)

Discover Target: CD274

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive
• DMSO(mg / mL) Max Solubility: 25
• DMSO(mM) Max Solubility: 42.0415370385941
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 594.700 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 594.237 Da
• Monoisotopic Mass: 594.237 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 957.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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