General Information of the Compound
| Compound ID |
CP0389754
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| Compound Name |
US10301272, Example 9/6
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| Formula |
C31H41N3O4S
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| Molecular Weight |
551.753
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| Canonical SMILES |
CC(C)(C)NC(=O)c1cc(cc(c1)C1(C)CC1)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O
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| InChI |
InChI=1S/C31H41N3O4S/c1-30(2,3)34-26(35)20-13-19(14-22(15-20)31(4)10-11-31)25-24(12-18-8-6-5-7-9-18)33-28(39-25)27(36)32-23-16-21(17-23)29(37)38/h13-15,18,21,23H,5-12,16-17H2,1-4H3,(H,32,36)(H,34,35)(H,37,38)/t21-,23-
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| InChIKey |
VTRHQLPYGVWKKI-AFARHQOCSA-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: PT03033, Nuclear receptor ROR-beta
Protein ID: PT02663, Nuclear receptor ROR-gamma