General Information of the Compound
| Compound ID |
CP0380943
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| Compound Name |
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-7-(4-methoxyphenyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone
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| Structure |
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| Formula |
C36H39N3O4S2
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| Molecular Weight |
641.859
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| Canonical SMILES |
COc1ccc(cc1)-n1ncc2C[C@]3(C)[C@H]4[C@@H](O)C[C@@]5(C)[C@@H](CC[C@]5(O)C(=O)CSc5nc6ccccc6s5)[C@@H]4CCC3=Cc12
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| InChI |
InChI=1S/C36H39N3O4S2/c1-34-17-21-19-37-39(23-9-11-24(43-3)12-10-23)28(21)16-22(34)8-13-25-26-14-15-36(42,35(26,2)18-29(40)32(25)34)31(41)20-44-33-38-27-6-4-5-7-30(27)45-33/h4-7,9-12,16,19,25-26,29,32,40,42H,8,13-15,17-18,20H2,1-3H3/t25-,26-,29-,32+,34-,35-,36-/m0/s1
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| InChIKey |
WOFNJFCFTLUKSK-HVYWKPLFSA-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