General Information of the Compound
| Compound ID |
CP0571341
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| Compound Name |
(9R,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R,45R,48S,51S,57S)-57-acetamido-33-(2-amino-2-oxoethyl)-12-benzhydryl-15-[(2S)-butan-2-yl]-36-(4-carbamimidamidobutyl)-45-(carboxymethyl)-24-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-30-(1H-indol-3-ylmethyl)-39-(2-methylsulfanylethyl)-4,11,14,17,23,26,29,32,35,38,41,44,47,50,56,62,65-heptadecaoxo-48-(pyridin-2-ylmethyl)-7,59,68-trithia-1,3,10,13,16,22,25,28,31,34,37,40,43,46,49,55,63-heptadecazapentacyclo[40.22.5.13,63.018,22.051,55]heptacontane-9-carboxylic acid
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| Structure |
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| Formula |
C100H136N24O25S4
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| Molecular Weight |
2202.599
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(N)=N)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)N[C@H](CC(O)=O)C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@@H](NC1=O)C(c1ccccc1)c1ccccc1)C(O)=O)[C@@H](C)O
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| InChI |
InChI=1S/C100H136N24O25S4/c1-6-55(2)82-95(144)119-84(81(58-21-9-7-10-22-58)59-23-11-8-12-24-59)96(145)116-73(99(148)149)51-153-42-34-79(131)122-53-120-52-121(54-122)78(130)33-41-152-50-72(107-57(4)127)97(146)123-37-19-29-74(123)93(142)113-67(44-61-25-15-17-35-104-61)88(137)112-69(46-80(132)133)90(139)115-71(49-151-40-32-77(120)129)92(141)109-65(31-39-150-5)86(135)108-64(28-16-18-36-105-100(102)103)85(134)111-68(45-76(101)128)89(138)110-66(43-60-47-106-63-27-14-13-26-62(60)63)87(136)114-70(48-125)91(140)118-83(56(3)126)98(147)124-38-20-30-75(124)94(143)117-82/h7-15,17,21-27,35,47,55-56,64-75,81-84,106,125-126H,6,16,18-20,28-34,36-46,48-54H2,1-5H3,(H2,101,128)(H,107,127)(H,108,135)(H,109,141)(H,110,138)(H,111,134)(H,112,137)(H,113,142)(H,114,136)(H,115,139)(H,116,145)(H,117,143)(H,118,140)(H,119,144)(H,132,133)(H,148,149)(H4,102,103,105)/t55-,56+,64-,65-,66-,67-,68-,69+,70-,71-,72+,73-,74-,75-,82-,83-,84-/m0/s1
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| InChIKey |
MUKADOUABNGFAZ-CHJZMUPVSA-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