Comment: Negative allosteric modulator of the GLP-1 receptor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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7
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Hydrogen bond donors
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3
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Rotatable bonds
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11
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Topological polar surface area
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108.62
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Molecular weight
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515.21
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XLogP
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5.38
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No. Lipinski's rules broken
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1
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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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OC(=O)CCNC(=O)c1ccc(cc1)C(C1CC(C1)(C)C)Nc1ccc(nc1)n1cnc(c1)C(F)(F)F
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Isomeric SMILES
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OC(=O)CCNC(=O)c1ccc(cc1)[C@@H](C1CC(C1)(C)C)Nc1ccc(nc1)n1cnc(c1)C(F)(F)F
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InChI
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InChI=1S/C26H28F3N5O3/c1-25(2)11-18(12-25)23(16-3-5-17(6-4-16)24(37)30-10-9-22(35)36)33-19-7-8-21(31-13-19)34-14-20(32-15-34)26(27,28)29/h3-8,13-15,18,23,33H,9-12H2,1-2H3,(H,30,37)(H,35,36)/t23-/m0/s1
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InChI Key
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MYZIDYJMNWEJMC-QHCPKHFHSA-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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