General Information of the Compound
| Compound ID |
CP0453352
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| Compound Name |
(1-{(R)-1-{3-[2-(2,3-Dichloro-thieno[3,2-b]pyridin-5-yl)-ethyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-cyclopropyl)-acetic acid
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| Structure |
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| Formula |
C33H35Cl2NO3S2
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| Molecular Weight |
628.687
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| Canonical SMILES |
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(O)=O)CC1)c1cccc(CCc2ccc3sc(Cl)c(Cl)c3n2)c1
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| InChI |
InChI=1S/C33H35Cl2NO3S2/c1-32(2,39)25-9-4-3-7-22(25)11-14-26(40-20-33(16-17-33)19-28(37)38)23-8-5-6-21(18-23)10-12-24-13-15-27-30(36-24)29(34)31(35)41-27/h3-9,13,15,18,26,39H,10-12,14,16-17,19-20H2,1-2H3,(H,37,38)/t26-/m1/s1
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| InChIKey |
NGIBWHCRTISQMK-AREMUKBSSA-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