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BAY-1316957

CAT: 0804-HY-111539-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-111539-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BAY-1316957 is a potent, selective and orally active prostaglandin E2 receptor subtype 4 (EP4-R) antagonist with an IC50 of 15.3 nM for human EP4-R. BAY-1316957 has excellent agent metabolism and pharmacokinetics properties, and can be used for endometriosis research[1].
CAS Number
1613264-40-6
UNSPSC
12352005
Target
Prostaglandin Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Inflammation/Immunology; Endocrinology
Assay Protocol
https://www.medchemexpress.com/BAY-1316957.html
Purity
99.73
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
COCCN(C(C1=CC2=C(N(CC)C3=C2C=C(C)C=C3)C=C1)=N4)C5=C4C(C)=C(C(O)=O)C=C5
Molecular Formula
C27H27N3O3
Molecular Weight
441.52
References & Citations
[1]Bäurle S, et al. Identification of a Benzimidazolecarboxylic Acid Derivative (BAY 1316957) as a Potent and Selective Human Prostaglandin E2 Receptor Subtype 4 (hEP4-R) Antagonist for the Treatment of Endometriosis. J Med Chem. 2019 Mar 14;62 (5) :2541-2563.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
EP

Chemical Information

2-(9-Ethyl-6-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
CAS Number1613264-40-6
PubChem CID90202558
IUPAC Name2-(9-ethyl-6-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
Molecular FormulaC27H27N3O3
Molecular Weight441.5
XLogP4.9
Topological Polar Surface Area69.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity704
SMILES
CCN1C2=C(C=C(C=C2)C)C3=C1C=CC(=C3)C4=NC5=C(N4CCOC)C=CC(=C5C)C(=O)O
InChI
InChI=1S/C27H27N3O3/c1-5-29-22-9-6-16(2)14-20(22)21-15-18(7-10-23(21)29)26-28-25-17(3)19(27(31)32)8-11-24(25)30(26)12-13-33-4/h6-11,14-15H,5,12-13H2,1-4H3,(H,31,32)
InChIKey
FHXIZAPGGULPIK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(9-Ethyl-6-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
CAS: 1613264-40-6
CID: 90202558
Formula: C27H27N3O3
MW: 441.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.5
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass441.20524173
Monoisotopic Mass441.20524173
Topological Polar Surface Area69.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity704
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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