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GnRH-R antagonist-2

CAT: 0804-HY-178418Size: 1 EachDry Ice: NoHazardous: No
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Description
GnRH-R antagonist-2 (Compound 44c) is a Gonadotropin releasing hormone receptor (GnRH-R) antagonist with IC50s of 43 and 88 nM for rat and human GnRH-R, respectively. GnRH-R antagonist-2 can be used for hormone dependent diseases such as endometriosis, breast and prostate cancer research[1].
CAS Number
1000819-21-5
UNSPSC
12352005
Target
GnRH Receptor
Related Pathways
GPCR/G Protein
Field of Research
Cancer
Smiles
O=C(C1CCN(CC1C)CCC2=C(C3=CC(C)=CC(C)=C3)NC4=C2C=C(C(C)(C)C(N5C6CCC5CC6)=O)S4)N7CCOCC7
Molecular Formula
C37H50N4O3S
Molecular Weight
630.88
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

1-(7-aza-bicyclo[2.2.1]heptan-7-yl)-2-(5-(3,5-dimethylphenyl)-4-(2-(3-methyl-4-(morpholine-4-carbonyl)piperidin-1-yl)ethyl)-6H-thieno[2,3-b]pyrrol-2-yl)-2-methylpropan-1-one
CAS Number1000819-21-5
PubChem CID44444675
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[3-methyl-4-(morpholine-4-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
Molecular FormulaC37H50N4O3S
Molecular Weight630.9
XLogP6.2
Topological Polar Surface Area97.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count45
Formal Charge0
Complexity1050
SMILES
CC1CN(CCC1C(=O)N2CCOCC2)CCC3=C(NC4=C3C=C(S4)C(C)(C)C(=O)N5C6CCC5CC6)C7=CC(=CC(=C7)C)C
InChI
InChI=1S/C37H50N4O3S/c1-23-18-24(2)20-26(19-23)33-30(11-13-39-12-10-29(25(3)22-39)35(42)40-14-16-44-17-15-40)31-21-32(45-34(31)38-33)37(4,5)36(43)41-27-6-7-28(41)9-8-27/h18-21,25,27-29,38H,6-17,22H2,1-5H3
InChIKey
ATYOFXVORANGGC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(7-aza-bicyclo[2.2.1]heptan-7-yl)-2-(5-(3,5-dimethylphenyl)-4-(2-(3-methyl-4-(morpholine-4-carbonyl)piperidin-1-yl)ethyl)-6H-thieno[2,3-b]pyrrol-2-yl)-2-methylpropan-1-one
CAS: 1000819-21-5
CID: 44444675
Formula: C37H50N4O3S
MW: 630.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight630.9
XLogP36.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass630.36036264
Monoisotopic Mass630.36036264
Topological Polar Surface Area97.1 Ų
Heavy Atom Count45
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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