General Information of the Compound
| Compound ID |
CP0397372
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| Compound Name |
(1R,4S,7S,10S,13S,16S,19R,22S,25R,32R)-25-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-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-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 |
C83H106F2N16O22S4
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| Molecular Weight |
1846.115
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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](Cc4cnc[nH]4)NC(C)=O)C(=O)N[C@@](C)(Cc4c(F)cccc4F)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/C83H106F2N16O22S4/c1-9-47-31-50(123-8)25-26-51(47)48-23-21-46(22-24-48)30-58-72(112)91-55(20-13-17-45-15-11-10-12-16-45)70(110)92-57(29-43(2)3)71(111)96-62-38-124-126-40-64(90-66(104)36-87-69(109)56(27-28-67(105)106)98-80(121)82(5,6)100-77(117)59(89-44(4)103)32-49-35-86-42-88-49)78(118)101-83(7,34-52-53(84)18-14-19-54(52)85)81(122)99-63(39-125-127-41-65(79(119)120)97-75(62)115)76(116)95-61(37-102)74(114)94-60(33-68(107)108)73(113)93-58/h10-12,14-16,18-19,21-26,31,35,42-43,55-65,102H,9,13,17,20,27-30,32-34,36-41H2,1-8H3,(H,86,88)(H,87,109)(H,89,103)(H,90,104)(H,91,112)(H,92,110)(H,93,113)(H,94,114)(H,95,116)(H,96,111)(H,97,115)(H,98,121)(H,99,122)(H,100,117)(H,101,118)(H,105,106)(H,107,108)(H,119,120)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,83-/m0/s1
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| InChIKey |
IYPFNWMUIJIVPY-AXRNXOJASA-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