General Information of the Compound
| Compound ID |
CP0569183
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| Compound Name |
(3S,9R,12S,15S,18S,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)-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 |
C71H112N26O15S
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| Molecular Weight |
1601.911
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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](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=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/C71H112N26O15S/c1-5-37(3)55-65(110)90-46(18-11-27-83-70(77)78)60(105)92-48(31-40-32-85-43-15-8-7-14-42(40)43)63(108)94-51(57(72)102)35-113-36-54(101)87-49(30-39-21-23-41(99)24-22-39)67(112)97-29-13-20-52(97)64(109)89-47(19-12-28-84-71(79)80)62(107)96-56(38(4)6-2)66(111)91-45(17-10-26-82-69(75)76)59(104)88-44(16-9-25-81-68(73)74)61(106)93-50(34-98)58(103)86-33-53(100)95-55/h7-8,14-15,21-24,32,37-38,44-52,55-56,85,98-99H,5-6,9-13,16-20,25-31,33-36H2,1-4H3,(H2,72,102)(H,86,103)(H,87,101)(H,88,104)(H,89,109)(H,90,110)(H,91,111)(H,92,105)(H,93,106)(H,94,108)(H,95,100)(H,96,107)(H4,73,74,81)(H4,75,76,82)(H4,77,78,83)(H4,79,80,84)/t37-,38-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-/m0/s1
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| InChIKey |
YFRHLEVQXDGTNW-WWGRLUKMSA-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