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Sufugolix

CAT: 0804-HY-100209-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-100209-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Sufugolix (TAK-013) is a highly potent and orally available luteinizing hormone-releasing hormone (LHRH) receptor antagonist with an IC50 of 0.1 nM.
CAS Number
308831-61-0
Product Name Alternative
TAK-013
UNSPSC
12352005
Hazard Statement
H315, H319, H335
Target
GnRH Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein
Field of Research
Endocrinology
Assay Protocol
https://www.medchemexpress.com/Sufugolix.html
Purity
98.0
Solubility
DMSO : 20 mg/mL (ultrasonic; warming; heat to 60°C) |H2O : < 0.1 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(NOC)NC1=CC=C(C(S2)=C(CN(C)CC3=CC=CC=C3)C(C(N4C5=CC=CC=C5)=O)=C2N(CC6=C(F)C=CC=C6F)C4=O)C=C1
Molecular Formula
C36H31F2N5O4S
Molecular Weight
667.72
Precautions
H315, H319, H335
References & Citations
[1]Sasaki S, et al. Discovery of a thieno[2,3-d]pyrimidine-2,4-dione bearing a p-methoxyureidophenyl moiety at the 6-position: a highly potent and orally bioavailable non-peptide antagonist for the human luteinizing hormone-releasing hormone receptor. J Med Chem. 2003 Jan 2;46 (1) :113-24.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 2

Chemical Information

Sufugolix
CAS Number308831-61-0
PubChem CID3038517
IUPAC Name1-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
Molecular FormulaC36H31F2N5O4S
Molecular Weight667.7
XLogP6.1
Topological Polar Surface Area122
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count48
Formal Charge0
Complexity1090
SMILES
CN(CC1=CC=CC=C1)CC2=C(SC3=C2C(=O)N(C(=O)N3CC4=C(C=CC=C4F)F)C5=CC=CC=C5)C6=CC=C(C=C6)NC(=O)NOC
InChI
InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)
InChIKey
UCQSBGOFELXYIN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sufugolix
CAS: 308831-61-0
CID: 3038517
Formula: C36H31F2N5O4S
MW: 667.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight667.7
XLogP36.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass667.20648198
Monoisotopic Mass667.20648198
Topological Polar Surface Area122 Ų
Heavy Atom Count48
Formal Charge0
Complexity1090
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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