General Information of the Compound
| Compound ID |
CP0554716
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| Compound Name |
(3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-33-(2-amino-2-oxoethyl)-15,27-bis(3-carbamimidamidopropyl)-30-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-9,36,42-tris[(4-hydroxyphenyl)methyl]-6,12,18-tris(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-39-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide
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| Structure |
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| Formula |
C95H119N25O21S
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| Molecular Weight |
1979.218
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)[C@@H](C)O)C(N)=O
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| InChI |
InChI=1S/C95H119N25O21S/c1-48(2)79-92(140)116-69(36-52-24-30-58(125)31-25-52)86(134)115-73(40-76(96)126)91(139)120-80(49(3)122)93(141)111-66(19-11-33-103-95(100)101)84(132)117-74(45-121)82(130)107-44-77(127)108-70(37-53-41-104-62-15-7-4-12-59(53)62)87(135)110-65(18-10-32-102-94(98)99)83(131)113-71(38-54-42-105-63-16-8-5-13-60(54)63)88(136)112-68(35-51-22-28-57(124)29-23-51)85(133)114-72(39-55-43-106-64-17-9-6-14-61(55)64)89(137)118-75(81(97)129)46-142-47-78(128)109-67(90(138)119-79)34-50-20-26-56(123)27-21-50/h4-9,12-17,20-31,41-43,48-49,65-75,79-80,104-106,121-125H,10-11,18-19,32-40,44-47H2,1-3H3,(H2,96,126)(H2,97,129)(H,107,130)(H,108,127)(H,109,128)(H,110,135)(H,111,141)(H,112,136)(H,113,131)(H,114,133)(H,115,134)(H,116,140)(H,117,132)(H,118,137)(H,119,138)(H,120,139)(H4,98,99,102)(H4,100,101,103)/t49-,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+,75+,79+,80+/m1/s1
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| InChIKey |
JOWNADRSJZHOEJ-PVNTZXDCSA-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