General Information of the Compound
| Compound ID |
CP0562335
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| Compound Name |
N-[2-[2-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide
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| Structure |
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| Formula |
C31H35N3O5S2
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| Molecular Weight |
593.771
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| Canonical SMILES |
CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4cccc(O)c4)sc3c2)c(OC)c1C
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| InChI |
InChI=1S/C31H35N3O5S2/c1-6-8-18(2)39-26-14-12-24(29(38-5)19(26)3)30(37)33-22-11-13-25-27(16-22)41-31(34-25)40-17-28(36)32-20(4)21-9-7-10-23(35)15-21/h7,9-16,18,20,35H,6,8,17H2,1-5H3,(H,32,36)(H,33,37)/t18?,20-/m0/s1
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| InChIKey |
MEDSIYBBABVSMR-IJHRGXPZSA-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