General Information of the Compound
| Compound ID |
CP0394894
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| Compound Name |
(1R,4S,7S,10S,13S,16S,19R,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)-22-methyl-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 |
C81H106N16O21S4
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| Molecular Weight |
1768.098
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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)NC(C)(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/C81H106N16O21S4/c1-8-48-32-51(118-7)26-27-52(48)49-24-22-46(23-25-49)31-57-71(108)87-54(21-15-20-45-16-11-9-12-17-45)69(106)88-56(30-44(2)3)70(107)92-60-39-119-121-41-62(86-64(99)37-84-68(105)55(28-29-65(100)101)94-78(116)80(4,5)96-67(104)53(82)33-50-36-83-43-85-50)76(113)97-81(6,35-47-18-13-10-14-19-47)79(117)95-61(40-120-122-42-63(77(114)115)93-74(60)111)75(112)91-59(38-98)73(110)90-58(34-66(102)103)72(109)89-57/h9-14,16-19,22-27,32,36,43-44,53-63,98H,8,15,20-21,28-31,33-35,37-42,82H2,1-7H3,(H,83,85)(H,84,105)(H,86,99)(H,87,108)(H,88,106)(H,89,109)(H,90,110)(H,91,112)(H,92,107)(H,93,111)(H,94,116)(H,95,117)(H,96,104)(H,97,113)(H,100,101)(H,102,103)(H,114,115)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,81?/m0/s1
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| InChIKey |
VZFTWBACYOLEIM-JJHRFMJFSA-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