Comment: NF770 is a P2X2 receptor antagonist [ 1]. Note that we show the salt (Na) stripped structure, but strictly NF770 is the tetra sodium salt shown in PubChem CID 53310473. This structure matches example 8b in patent US20130338178 [ 3] claiming suramin derivatives as sirtuin modulators.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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23
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Hydrogen bond donors
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10
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Rotatable bonds
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22
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Topological polar surface area
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426.99
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Molecular weight
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1196.15
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XLogP
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6.13
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No. Lipinski's rules broken
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4
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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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COc1cc(cc2c1cc(NC(=O)c1ccc(c(c1)NC(=O)c1cccc(c1)NC(=O)Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1cc3c(OC)cc(cc3cc1S(=O)(=O)O)S(=O)(=O)O)C)c(c2)S(=O)(=O)O)S(=O)(=O)O
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Isomeric SMILES
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COc1cc(cc2c1cc(NC(=O)c1ccc(c(c1)NC(=O)c1cccc(c1)NC(=O)Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1cc3c(OC)cc(cc3cc1S(=O)(=O)O)S(=O)(=O)O)C)c(c2)S(=O)(=O)O)S(=O)(=O)O
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InChI
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InChI=1S/C53H44N6O19S4/c1-27-11-13-31(51(62)58-43-25-39-33(21-47(43)81(71,72)73)17-37(79(65,66)67)23-45(39)77-3)19-41(27)56-49(60)29-7-5-9-35(15-29)54-53(64)55-36-10-6-8-30(16-36)50(61)57-42-20-32(14-12-28(42)2)52(63)59-44-26-40-34(22-48(44)82(74,75)76)18-38(80(68,69)70)24-46(40)78-4/h5-26H,1-4H3,(H,56,60)(H,57,61)(H,58,62)(H,59,63)(H2,54,55,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)
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InChI Key
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OVDXRPYTXUZANY-UHFFFAOYSA-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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