General Information of the Compound
| Compound ID |
CP0961140
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| Compound Name |
(S)-N1-((5S,8S,11S,17S,20S,23S)-11-((1H-imidazol-5-yl)methyl)-5-carbamoyl-24-(1H-indol-3-yl)-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazatetracosan-23-yl)-2-((6S,9R,24S)-9-((acetamidomethylthio)methyl)-24-(4-aminobutyl)-6-(hydroxymethyl)-2-methyl-4,7,10,13,22-pentaoxo-17,20-dioxa-2,5,8,11,14,23-hexaazapentacosanamido)pentanediamide
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| Structure |
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| Formula |
C70H113N21O19S2
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| Molecular Weight |
1616.936
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCNC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CO)NC(=O)CN(C)C)C(C)C)C(N)=O
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| InChI |
InChI=1S/C70H113N21O19S2/c1-39(2)26-50(67(105)85-47(61(73)99)19-25-111-9)87-68(106)52(28-44-30-74-37-79-44)83-57(96)32-78-70(108)60(40(3)4)90-62(100)41(5)81-66(104)51(27-43-29-76-46-15-11-10-14-45(43)46)88-65(103)49(17-18-55(72)94)86-64(102)48(16-12-13-20-71)82-59(98)35-110-24-23-109-22-21-75-56(95)31-77-63(101)54(36-112-38-80-42(6)93)89-69(107)53(34-92)84-58(97)33-91(7)8/h10-11,14-15,29-30,37,39-41,47-54,60,76,92H,12-13,16-28,31-36,38,71H2,1-9H3,(H2,72,94)(H2,73,99)(H,74,79)(H,75,95)(H,77,101)(H,78,108)(H,80,93)(H,81,104)(H,82,98)(H,83,96)(H,84,97)(H,85,105)(H,86,102)(H,87,106)(H,88,103)(H,89,107)(H,90,100)/t41-,47-,48-,49-,50-,51-,52-,53-,54-,60-/m0/s1
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| InChIKey |
DQIGKXAEKHOENH-REYGQSSMSA-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