General Information of the Compound
| Compound ID |
CP0408427
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| Compound Name |
(6R,9S,12S,15S,18S,21S)-12-(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-18-(2-methylpropyl)-2,8,11,14,17,20-hexaoxo-9-[(1R)-1-phosphonooxyethyl]-4-thia-1,7,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-6-carboxylic acid
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| Structure |
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| Formula |
C29H45N8O13PS
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| Molecular Weight |
776.763
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)[C@@H](C)OP(O)(O)=O)C(O)=O
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| InChI |
InChI=1S/C29H45N8O13PS/c1-14(2)7-17-24(40)32-18(8-16-9-30-13-31-16)25(41)34-19(10-38)26(42)36-23(15(3)50-51(47,48)49)28(44)35-20(29(45)46)11-52-12-22(39)37-6-4-5-21(37)27(43)33-17/h9,13-15,17-21,23,38H,4-8,10-12H2,1-3H3,(H,30,31)(H,32,40)(H,33,43)(H,34,41)(H,35,44)(H,36,42)(H,45,46)(H2,47,48,49)/t15-,17+,18+,19+,20+,21+,23+/m1/s1
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| InChIKey |
JLXBABLXNALFOP-IHNFJAPISA-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