G-1   Click here for help

GtoPdb Ligand ID: 1014

Synonyms: 
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 47.56
Molecular weight 411.05
XLogP 4.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)c1ccc2c(c1)C1C=CCC1C(N2)c1cc2OCOc2cc1Br
Isomeric SMILES CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](N2)c1cc2OCOc2cc1Br
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
InChI Key VHSVKVWHYFBIFJ-HKZYLEAXSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
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Database Links Click here for help
BindingDB Ligand 50303803
ChEMBL Ligand CHEMBL569766
GtoPdb PubChem SID 135650294
PubChem CID 5322399
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Tocris
G-1
Cat. No. 3577