General Information of the Compound
| Compound ID |
CP0384981
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| Compound Name |
(1R,4S,7S,10S,13S,16S,19R,22S,25R,32R)-25-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-22-benzyl-13-(carboxymethyl)-10-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-16-(hydroxymethyl)-4-(2-methylpropyl)-3,6,9,12,15,18,21,24,30-nonaoxo-7-(3-phenylpropyl)-27,28,34,35-tetrathia-2,5,8,11,14,17,20,23,31-nonazabicyclo[17.10.7]hexatriacontane-32-carboxylic acid
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| Structure |
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| Formula |
C80H104N16O21S4
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| Molecular Weight |
1754.071
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| Canonical SMILES |
CCc1cc(OC)ccc1-c1ccc(C[C@@H]2NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccccc4)C(=O)N3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCc3ccccc3)NC2=O)C(O)=O)cc1
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| InChI |
InChI=1S/C80H104N16O21S4/c1-7-47-32-50(117-6)25-26-51(47)48-23-21-46(22-24-48)31-57-71(107)86-53(20-14-19-44-15-10-8-11-16-44)69(105)87-55(29-43(2)3)70(106)92-62-40-119-118-38-60(85-64(98)36-83-68(104)54(27-28-65(99)100)95-79(116)80(4,5)96-67(103)52(81)33-49-35-82-42-84-49)75(111)89-56(30-45-17-12-9-13-18-45)72(108)93-61(39-120-121-41-63(78(114)115)94-77(62)113)76(112)91-59(37-97)74(110)90-58(34-66(101)102)73(109)88-57/h8-13,15-18,21-26,32,35,42-43,52-63,97H,7,14,19-20,27-31,33-34,36-41,81H2,1-6H3,(H,82,84)(H,83,104)(H,85,98)(H,86,107)(H,87,105)(H,88,109)(H,89,111)(H,90,110)(H,91,112)(H,92,106)(H,93,108)(H,94,113)(H,95,116)(H,96,103)(H,99,100)(H,101,102)(H,114,115)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
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| InChIKey |
GXFXIFZWOSQDQY-HIQGHICLSA-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