General Information of the Compound
| Compound ID |
CP0396874
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| Compound Name |
MLS003107618
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| Structure |
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| Formula |
C39H43N5O12S
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| Molecular Weight |
805.863
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| Canonical SMILES |
COc1ccc(CNC(=O)O[C@H]2Cn3n([C@H](CN(CC#C)S(=O)(=O)c4ccc(C)cc4)[C@H]2OC(=O)NCc2ccc(OC)c(OC)c2)c(=O)ccc3=O)cc1OC
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| InChI |
InChI=1S/C39H43N5O12S/c1-7-18-42(57(49,50)28-12-8-25(2)9-13-28)23-29-37(56-39(48)41-22-27-11-15-31(52-4)33(20-27)54-6)34(24-43-35(45)16-17-36(46)44(29)43)55-38(47)40-21-26-10-14-30(51-3)32(19-26)53-5/h1,8-17,19-20,29,34,37H,18,21-24H2,2-6H3,(H,40,47)(H,41,48)/t29-,34+,37-/m1/s1
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| InChIKey |
KPDBOOSYEYBVRM-TXHMWKTDSA-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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06124, Paired box protein Pax-8