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G-1

CAT: 0931-T15364-07Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T15364-07Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
881639-98-1
Target
GPCR, Estrogen Receptor/ERR
Related Pathways
Endocrinology/Hormones, GPCR/G Protein
Purity
0.9989
Bioactivity
G-1 is a nonsteroidal, high-affinity, and selective GPR30 agonist (Ki: 11 nM) .
Smiles
[H][C@@]12CC=C[C@]1([H])c1cc(ccc1N[C@@H]2c1cc2OCOc2cc1Br)C(C)=O
Molecular Formula
C21H18BrNO3
Molecular Weight
412.28
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

rel-1-((3aR,4S,9bS)-4-(6-Bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta(c)quinolin-8-yl)ethanone

G-1 is an organic heterotricyclic compound that is 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline substituted by 6-bromo-1,3-benzodioxol-5-yl and acetyl groups at positions 4 and 8, respectively (the 3aS,4R,9bR-stereoisomer). It is a potent and selective GPER1 agonist (Ki = 11 nM). It has a role as an antineoplastic agent, an antihypertensive agent, a microtubule-destabilising agent, a G-protein-coupled receptor agonist and an anti-obesity agent. It is an organic heterotricyclic compound, an organobromine compound, a benzodioxole, a methyl ketone and an aromatic ketone.

CAS Number881639-98-1
PubChem CID5322399
IUPAC Name1-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
Molecular FormulaC21H18BrNO3
Molecular Weight412.3
XLogP4.6
Topological Polar Surface Area47.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity596
SMILES
CC(=O)C1=CC2=C(C=C1)N[C@H]([C@@H]3[C@H]2C=CC3)C4=CC5=C(C=C4Br)OCO5
InChI
InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1
InChIKey
VHSVKVWHYFBIFJ-HKZYLEAXSA-N
Chemical Structure
2D Structure
2D structure of rel-1-((3aR,4S,9bS)-4-(6-Bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta(c)quinolin-8-yl)ethanone
CAS: 881639-98-1
CID: 5322399
Formula: C21H18BrNO3
MW: 412.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.3
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass411.04701
Monoisotopic Mass411.04701
Topological Polar Surface Area47.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity596
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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