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GnRH-R antagonist-3

CAT: 0804-HY-178419Size: 1 EachDry Ice: NoHazardous: No
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Description
GnRH-R antagonist-3 (Compound 37) is a Gonadotropin releasing hormone receptor (GnRH-R) antagonist with IC50s of 94 and 275 nM for rat and human GnRH-R, respectively. GnRH-R antagonist-3 can be used for hormone dependent diseases such as endometriosis, breast and prostate cancer research[1].
CAS Number
666852-12-6
UNSPSC
12352005
Target
GnRH Receptor
Related Pathways
GPCR/G Protein
Field of Research
Cancer
Smiles
O=C(N1CCOCC1)NCC2CCN(CC2)CCC3=C(C4=CC(C)=CC(C)=C4)NC5=C3C=C(C(C)(C)C(N6C7CCC6CC7)=O)S5
Molecular Formula
C37H51N5O3S
Molecular Weight
645.90
References & Citations
[1]Arnould JC, et al. Synthesis and structure-activity relationships of thieno[2,3-b]pyrroles as antagonists of the GnRH receptor. Bioorg Med Chem Lett. 2007 Dec 1;17 (23) :6448-54.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

N-((1-(2-(2-(1-(7-aza-bicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl)-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl)ethyl)piperidin-4-yl)methyl)morpholine-4-carboxamide
CAS Number666852-12-6
PubChem CID44444663
IUPAC NameN-[[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]methyl]morpholine-4-carboxamide
Molecular FormulaC37H51N5O3S
Molecular Weight645.9
XLogP5.9
Topological Polar Surface Area109
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count46
Formal Charge0
Complexity1050
SMILES
CC1=CC(=CC(=C1)C2=C(C3=C(N2)SC(=C3)C(C)(C)C(=O)N4C5CCC4CC5)CCN6CCC(CC6)CNC(=O)N7CCOCC7)C
InChI
InChI=1S/C37H51N5O3S/c1-24-19-25(2)21-27(20-24)33-30(11-14-40-12-9-26(10-13-40)23-38-36(44)41-15-17-45-18-16-41)31-22-32(46-34(31)39-33)37(3,4)35(43)42-28-5-6-29(42)8-7-28/h19-22,26,28-29,39H,5-18,23H2,1-4H3,(H,38,44)
InChIKey
NFAQAKZFRDPVRK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-((1-(2-(2-(1-(7-aza-bicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl)-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl)ethyl)piperidin-4-yl)methyl)morpholine-4-carboxamide
CAS: 666852-12-6
CID: 44444663
Formula: C37H51N5O3S
MW: 645.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight645.9
XLogP35.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass645.37126168
Monoisotopic Mass645.37126168
Topological Polar Surface Area109 Ų
Heavy Atom Count46
Formal Charge0
Complexity1050
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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