General Information of the Compound
| Compound ID |
CP0447898
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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]-13-(carboxymethyl)-10-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-22-[(2-fluorophenyl)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 |
C81H105FN16O21S4
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| Molecular Weight |
1786.088
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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)(Cc4ccccc4F)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/C81H105FN16O21S4/c1-8-46-31-50(119-7)25-26-51(46)47-23-21-45(22-24-47)30-57-71(109)88-54(20-14-17-44-15-10-9-11-16-44)69(107)89-56(29-43(2)3)70(108)93-60-38-120-122-40-62(87-64(100)36-85-68(106)55(27-28-65(101)102)95-78(117)80(4,5)97-67(105)53(83)32-49-35-84-42-86-49)76(114)98-81(6,34-48-18-12-13-19-52(48)82)79(118)96-61(39-121-123-41-63(77(115)116)94-74(60)112)75(113)92-59(37-99)73(111)91-58(33-66(103)104)72(110)90-57/h9-13,15-16,18-19,21-26,31,35,42-43,53-63,99H,8,14,17,20,27-30,32-34,36-41,83H2,1-7H3,(H,84,86)(H,85,106)(H,87,100)(H,88,109)(H,89,107)(H,90,110)(H,91,111)(H,92,113)(H,93,108)(H,94,112)(H,95,117)(H,96,118)(H,97,105)(H,98,114)(H,101,102)(H,103,104)(H,115,116)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,81?/m0/s1
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| InChIKey |
CSIIWNHDIKXROH-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