General Information of the Compound
| Compound ID |
CP0124874
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| Compound Name |
(3S,9R,12S,15S,18S,21R,24S,27S,30S,33S,36S,39S)-18,33-bis[(2S)-butan-2-yl]-15,27,30,36-tetrakis(3-carbamimidamidopropyl)-24-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-10,21-dimethyl-2,5,11,14,17,20,23,26,29,32,35,38-dodecaoxo-7-thia-1,4,10,13,16,19,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-9-carboxamide
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| Structure |
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| Formula |
C73H116N26O15S
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| Molecular Weight |
1629.965
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)[C@@H](C)CC
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| InChI |
InChI=1S/C73H116N26O15S/c1-7-38(3)56-66(111)93-48(20-13-29-85-72(79)80)61(106)94-51(33-42-34-87-45-17-10-9-16-44(42)45)68(113)98(6)54(58(74)103)36-115-37-55(102)89-50(32-41-23-25-43(101)26-24-41)69(114)99-31-15-22-53(99)65(110)91-49(21-14-30-86-73(81)82)63(108)97-57(39(4)8-2)67(112)92-47(19-12-28-84-71(77)78)60(105)90-46(18-11-27-83-70(75)76)62(107)95-52(35-100)64(109)88-40(5)59(104)96-56/h9-10,16-17,23-26,34,38-40,46-54,56-57,87,100-101H,7-8,11-15,18-22,27-33,35-37H2,1-6H3,(H2,74,103)(H,88,109)(H,89,102)(H,90,105)(H,91,110)(H,92,112)(H,93,111)(H,94,106)(H,95,107)(H,96,104)(H,97,108)(H4,75,76,83)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t38-,39-,40+,46-,47-,48-,49-,50-,51-,52-,53-,54-,56-,57-/m0/s1
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| InChIKey |
KWCSIVPBRNLEDE-FHCOTSQVSA-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