General Information of the Compound
| Compound ID |
CP0404016
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| Compound Name |
(1-{(R)-1-{3-[(E)-2-(3-Chloro-thieno[3,2-b]pyridin-5-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-cyclopropyl)-acetic acid
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| Structure |
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| Formula |
C33H34ClNO3S2
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| Molecular Weight |
592.226
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| Canonical SMILES |
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(O)=O)CC1)c1cccc(\C=C\c2ccc3scc(Cl)c3n2)c1
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| InChI |
InChI=1S/C33H34ClNO3S2/c1-32(2,38)26-9-4-3-7-23(26)11-14-28(40-21-33(16-17-33)19-30(36)37)24-8-5-6-22(18-24)10-12-25-13-15-29-31(35-25)27(34)20-39-29/h3-10,12-13,15,18,20,28,38H,11,14,16-17,19,21H2,1-2H3,(H,36,37)/b12-10+/t28-/m1/s1
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| InChIKey |
TUENNGAJMWSHCB-LKXQCNMVSA-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