General Information of the Compound
| Compound ID |
CP0450189
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| Compound Name |
US8987445, 44
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| Structure |
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| Formula |
C30H29N2NaO5S
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| Molecular Weight |
552.628
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| Canonical SMILES |
Cc1c(ncc2ccccc12)N(Cc1ccc(OCC2CCCC2)cc1)S(=O)(=O)c1ccc(cc1)C(=O)O[Na]
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| InChI |
InChI=1S/C30H30N2O5S.Na/c1-21-28-9-5-4-8-25(28)18-31-29(21)32(38(35,36)27-16-12-24(13-17-27)30(33)34)19-22-10-14-26(15-11-22)37-20-23-6-2-3-7-23;/h4-5,8-18,23H,2-3,6-7,19-20H2,1H3,(H,33,34);/q;+1/p-1
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| InChIKey |
ITBWTCYDNIXJHT-UHFFFAOYSA-M
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound