General Information of the Compound
| Compound ID |
CP0124532
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| Compound Name |
(3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-12,33-dibenzyl-18-[(2S)-butan-2-yl]-27,30,36-tris(3-carbamimidamidopropyl)-39-[(1S)-1-hydroxyethyl]-24-(hydroxymethyl)-6,9,42-tris[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-15-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 |
C88H124N24O20S
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| Molecular Weight |
1870.175
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC1=O)C(C)C)C(N)=O)[C@H](C)O
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| InChI |
InChI=1S/C88H124N24O20S/c1-6-48(4)71-84(131)111-70(47(2)3)83(130)107-65(39-51-18-11-8-12-19-51)80(127)105-63(41-53-25-31-56(116)32-26-53)79(126)106-64(42-54-27-33-57(117)34-28-54)81(128)109-67(73(89)120)45-133-46-69(119)100-61(40-52-23-29-55(115)30-24-52)82(129)112-72(49(5)114)85(132)103-60(22-15-37-98-88(94)95)76(123)104-62(38-50-16-9-7-10-17-50)78(125)102-58(20-13-35-96-86(90)91)75(122)101-59(21-14-36-97-87(92)93)77(124)108-66(44-113)74(121)99-43-68(118)110-71/h7-12,16-19,23-34,47-49,58-67,70-72,113-117H,6,13-15,20-22,35-46H2,1-5H3,(H2,89,120)(H,99,121)(H,100,119)(H,101,122)(H,102,125)(H,103,132)(H,104,123)(H,105,127)(H,106,126)(H,107,130)(H,108,124)(H,109,128)(H,110,118)(H,111,131)(H,112,129)(H4,90,91,96)(H4,92,93,97)(H4,94,95,98)/t48-,49-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,70-,71-,72-/m0/s1
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| InChIKey |
GFHQSNHGGSKSHQ-CEYJXWRUSA-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