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BMS-1001 - 10mM in DMSO, high purity , CAS No.2113650-03-4
Basic Description
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 Temp
Protected from light,Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
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
Taxonomic Classification
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.
Product Properties
ALogP
3.03
hba_count
5
HBD Count
2
Rotatable Bond
12
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
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
INCHI
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
InChIKey
UWNXGZKSIKQKAH-SSEXGKCCSA-N
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
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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