General Information of the Compound
| Compound ID |
CP0248488
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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)-21-methyl-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 |
C72H114N26O15S
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| Molecular Weight |
1615.938
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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](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/C72H114N26O15S/c1-6-37(3)55-66(111)92-47(19-12-28-84-71(78)79)60(105)93-49(32-41-33-86-44-16-9-8-15-43(41)44)63(108)95-52(57(73)102)35-114-36-54(101)88-50(31-40-22-24-42(100)25-23-40)68(113)98-30-14-21-53(98)65(110)90-48(20-13-29-85-72(80)81)62(107)97-56(38(4)7-2)67(112)91-46(18-11-27-83-70(76)77)59(104)89-45(17-10-26-82-69(74)75)61(106)94-51(34-99)64(109)87-39(5)58(103)96-55/h8-9,15-16,22-25,33,37-39,45-53,55-56,86,99-100H,6-7,10-14,17-21,26-32,34-36H2,1-5H3,(H2,73,102)(H,87,109)(H,88,101)(H,89,104)(H,90,110)(H,91,112)(H,92,111)(H,93,105)(H,94,106)(H,95,108)(H,96,103)(H,97,107)(H4,74,75,82)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)/t37-,38-,39+,45-,46-,47-,48-,49-,50-,51-,52-,53-,55-,56-/m0/s1
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| InChIKey |
MLQJIASFGMOPPF-HGVOXRFESA-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