General Information of the Compound
| Compound ID |
CP0397371
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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)-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 |
C81H104F2N16O21S4
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| Molecular Weight |
1804.078
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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)(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/C81H104F2N16O21S4/c1-8-45-30-48(120-7)24-25-49(45)46-22-20-44(21-23-46)29-57-71(110)89-54(19-12-16-43-14-10-9-11-15-43)69(108)90-56(28-42(2)3)70(109)94-60-37-121-123-39-62(88-64(101)35-86-68(107)55(26-27-65(102)103)96-78(118)80(4,5)98-67(106)53(84)31-47-34-85-41-87-47)76(115)99-81(6,33-50-51(82)17-13-18-52(50)83)79(119)97-61(38-122-124-40-63(77(116)117)95-74(60)113)75(114)93-59(36-100)73(112)92-58(32-66(104)105)72(111)91-57/h9-11,13-15,17-18,20-25,30,34,41-42,53-63,100H,8,12,16,19,26-29,31-33,35-40,84H2,1-7H3,(H,85,87)(H,86,107)(H,88,101)(H,89,110)(H,90,108)(H,91,111)(H,92,112)(H,93,114)(H,94,109)(H,95,113)(H,96,118)(H,97,119)(H,98,106)(H,99,115)(H,102,103)(H,104,105)(H,116,117)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,81?/m0/s1
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| InChIKey |
NSYZWXZQIZFGOQ-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