General Information of the Compound
| Compound ID |
CP0462443
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| Compound Name |
2-chloro-4-[5-cyano-6-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperazin-1-yl]pyridin-3-yl]-N,N-dimethylbenzamide
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| Structure |
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| Formula |
C28H25ClF3N5O3
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| Molecular Weight |
571.987
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| Canonical SMILES |
CN(C)C(=O)c1ccc(cc1Cl)-c1cnc(N2CCN(CC2)C(=O)[C@](O)(c2ccccc2)C(F)(F)F)c(c1)C#N
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| InChI |
InChI=1S/C28H25ClF3N5O3/c1-35(2)25(38)22-9-8-18(15-23(22)29)20-14-19(16-33)24(34-17-20)36-10-12-37(13-11-36)26(39)27(40,28(30,31)32)21-6-4-3-5-7-21/h3-9,14-15,17,40H,10-13H2,1-2H3/t27-/m1/s1
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| InChIKey |
LULNTXWHXDXKNP-HHHXNRCGSA-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: PT01555, Oxysterols receptor LXR-alpha
Protein ID: PT01887, Oxysterols receptor LXR-beta