General Information of the Compound
| Compound ID |
CP0552793
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| Compound Name |
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[(4,9-dioxobenzo[f][1]benzofuran-2-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
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| Formula |
C41H45N5O10S
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| Molecular Weight |
799.903
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| Canonical SMILES |
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)C(C)(C)C)cc1
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| InChI |
InChI=1S/C41H45N5O10S/c1-23-36(57-22-44-23)25-11-9-24(10-12-25)19-43-38(51)30-17-26(47)20-46(30)40(53)37(41(2,3)4)45-32(48)21-55-16-15-54-14-13-42-39(52)31-18-29-33(49)27-7-5-6-8-28(27)34(50)35(29)56-31/h5-12,18,22,26,30,37,47H,13-17,19-21H2,1-4H3,(H,42,52)(H,43,51)(H,45,48)/t26-,30+,37-/m1/s1
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| InChIKey |
XTXSURHVQUCGJD-SCGHQDTESA-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