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P2Y1 antagonist 1

CAT: 0804-HY-120636Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-120636Size:1 Each
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Description
P2Y1 antagonist 1 (compound 10q) is a potent antagonist of P2Y1, with the IC50s of 1.1 nM and 0.24 μM in FLIPR assay and hPA assay, respectively. P2Y1 antagonist 1 plays an important role in antiplatelet research[1].
CAS Number
1555697-67-0
UNSPSC
12352005
Target
P2Y Receptor
Related Pathways
GPCR/G Protein
Field of Research
Cardiovascular Disease
Smiles
O=C(NC1=CC=C(OC(F)(F)F)C=C1)NC2=CC=CC=C2N3CC(C)(C)C4=C3C(O)=CC(F)=C4C5=CC=C(Cl)C=C5
Molecular Formula
C30H24ClF4N3O3
Molecular Weight
585.98
References & Citations
[1]Wu Yang, et al. Discovery of 4‑Aryl-7-Hydroxyindoline-Based P2Y1 Antagonists as Novel Antiplatelet Agents. J Med Chem. 2014 Jul 24;57 (14) :6150-64.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
P2Y1 Receptor

Chemical Information

1-[2-[5-Fluoro-7-hydroxy-4-(4-chlorophenyl)-3,3-dimethyl-2,3-dihydro-1H-indole-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CAS Number1555697-67-0
PubChem CID90062998
IUPAC Name1-[2-[4-(4-chlorophenyl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
Molecular FormulaC30H24ClF4N3O3
Molecular Weight586.0
XLogP8.3
Topological Polar Surface Area73.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count41
Formal Charge0
Complexity895
SMILES
CC1(CN(C2=C1C(=C(C=C2O)F)C3=CC=C(C=C3)Cl)C4=CC=CC=C4NC(=O)NC5=CC=C(C=C5)OC(F)(F)F)C
InChI
InChI=1S/C30H24ClF4N3O3/c1-29(2)16-38(27-24(39)15-21(32)25(26(27)29)17-7-9-18(31)10-8-17)23-6-4-3-5-22(23)37-28(40)36-19-11-13-20(14-12-19)41-30(33,34)35/h3-15,39H,16H2,1-2H3,(H2,36,37,40)
InChIKey
GKKHXSFPYJSHCX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[2-[5-Fluoro-7-hydroxy-4-(4-chlorophenyl)-3,3-dimethyl-2,3-dihydro-1H-indole-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CAS: 1555697-67-0
CID: 90062998
Formula: C30H24ClF4N3O3
MW: 586.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight586.0
XLogP38.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass585.1442320
Monoisotopic Mass585.1442320
Topological Polar Surface Area73.8 Ų
Heavy Atom Count41
Formal Charge0
Complexity895
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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