Synonyms: G1 | LNS-8801 | LNS8801
Comment: G-1 (LNS8801) is an orally bioavailable clinical stage, GPER-selective agonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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2
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Hydrogen bond donors
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1
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Rotatable bonds
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2
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Topological polar surface area
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47.56
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Molecular weight
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411.05
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XLogP
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4.47
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No. Lipinski's rules broken
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0
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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CC(=O)c1ccc2c(c1)C1C=CCC1C(N2)c1cc2OCOc2cc1Br
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Isomeric SMILES
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CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](N2)c1cc2OCOc2cc1Br
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InChI
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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
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InChI Key
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VHSVKVWHYFBIFJ-HKZYLEAXSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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