General Information of the Compound
| Compound ID |
CP0456383
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| Compound Name |
CHEMBL4129421
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| Formula |
C30H33F3N4O4S
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| Molecular Weight |
602.679
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| Canonical SMILES |
C[C@H](NC(=O)c1cc(cc(c1)C1(CC1)C#N)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O)C(F)(F)F
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| InChI |
InChI=1S/C30H33F3N4O4S/c1-16(30(31,32)33)35-25(38)19-10-18(11-21(12-19)29(15-34)7-8-29)24-23(9-17-5-3-2-4-6-17)37-27(42-24)26(39)36-22-13-20(14-22)28(40)41/h10-12,16-17,20,22H,2-9,13-14H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t16-,20-,22-/m0/s1
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| InChIKey |
ZBVWPYZPEXTFFC-BUKVSMQUSA-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