General Information of the Compound
| Compound ID |
CP0423455
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| Compound Name |
US9598415, 74
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| Structure |
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| Formula |
C27H30N8O4S
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| Molecular Weight |
562.656
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| Canonical SMILES |
CCS(=O)(=O)c1ccc(CNc2nc3cnc(nc3n([C@H](C)C3CC3)c2=O)-c2c(OC)ncnc2C2CC2)nc1
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| InChI |
InChI=1S/C27H30N8O4S/c1-4-40(37,38)19-10-9-18(28-12-19)11-29-24-27(36)35(15(2)16-5-6-16)25-20(33-24)13-30-23(34-25)21-22(17-7-8-17)31-14-32-26(21)39-3/h9-10,12-17H,4-8,11H2,1-3H3,(H,29,33)/t15-/m1/s1
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| InChIKey |
LYWORTORILMZIS-OAHLLOKOSA-N
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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
Protein ID: PT02663, Nuclear receptor ROR-gamma
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2