General Information of the Compound
| Compound ID |
CP0516617
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| Compound Name |
3-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanoic acid
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| Structure |
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| Formula |
C24H25Cl2F3N4O4S3
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| Molecular Weight |
657.589
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| Canonical SMILES |
C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)-c2nnc(CC(C)(C)C(O)=O)s2)c(Cl)c1Cl)C(F)(F)F
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| InChI |
InChI=1S/C24H25Cl2F3N4O4S3/c1-11(24(27,28)29)33-40(36,37)15-8-7-13(17(25)18(15)26)19-14(9-12-5-4-6-12)30-20(39-19)21-32-31-16(38-21)10-23(2,3)22(34)35/h7-8,11-12,33H,4-6,9-10H2,1-3H3,(H,34,35)/t11-/m0/s1
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| InChIKey |
PWNQDXFSXNJRRQ-NSHDSACASA-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