General Information of the Compound
| Compound ID |
CP0394895
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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]-13-(carboxymethyl)-22-[(2,6-difluorophenyl)methyl]-10-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-16-(hydroxymethyl)-22-methyl-3,6,9,12,15,18,21,24,30-nonaoxo-4-[(4-phenylphenyl)methyl]-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 |
C90H106F2N16O21S4
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| Molecular Weight |
1914.193
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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@@](C)(Cc4c(F)cccc4F)C(=O)N3)NC(=O)[C@H](Cc3ccc(cc3)-c3ccccc3)NC(=O)[C@H](CCCc3ccccc3)NC2=O)C(O)=O)cc1
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| InChI |
InChI=1S/C90H106F2N16O21S4/c1-6-52-37-57(129-5)31-32-58(52)55-29-25-51(26-30-55)36-65-79(118)98-63(22-13-17-49-15-9-7-10-16-49)78(117)99-66(35-50-23-27-54(28-24-50)53-18-11-8-12-19-53)80(119)103-69-44-130-132-46-71(97-73(110)42-95-77(116)64(33-34-74(111)112)105-87(127)89(2,3)107-76(115)62(93)38-56-41-94-48-96-56)85(124)108-90(4,40-59-60(91)20-14-21-61(59)92)88(128)106-70(45-131-133-47-72(86(125)126)104-83(69)122)84(123)102-68(43-109)82(121)101-67(39-75(113)114)81(120)100-65/h7-12,14-16,18-21,23-32,37,41,48,62-72,109H,6,13,17,22,33-36,38-40,42-47,93H2,1-5H3,(H,94,96)(H,95,116)(H,97,110)(H,98,118)(H,99,117)(H,100,120)(H,101,121)(H,102,123)(H,103,119)(H,104,122)(H,105,127)(H,106,128)(H,107,115)(H,108,124)(H,111,112)(H,113,114)(H,125,126)/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,90-/m0/s1
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| InChIKey |
MCOQDNFIBWECNM-NAQAZYQPSA-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