General Information of the Compound
| Compound ID |
CP0954551
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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-((S)-1-(2-(4-((6S,9R)-9-((acetamidomethylthio)methyl)-6-(hydroxymethyl)-2-methyl-4,7,10,13-tetraoxo-2,5,8,11,14-pentaazahexadecan-16-yl)piperazin-1-yl)acetamido)-6-amino-1-oxohexan-2-ylamino)pentanediamide
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| Structure |
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| Formula |
C72H117N23O17S2
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| Molecular Weight |
1641.006
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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)N[C@@H](CCCCN)C(=O)NC(=O)CN1CCN(CCNC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CO)NC(=O)CN(C)C)CC1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C72H117N23O17S2/c1-41(2)28-52(69(109)87-49(63(75)103)19-27-113-9)88-70(110)54(30-46-32-76-39-81-46)85-59(100)34-80-72(112)62(42(3)4)92-64(104)43(5)83-68(108)53(29-45-31-78-48-15-11-10-14-47(45)48)89-66(106)51(17-18-57(74)98)84-50(16-12-13-20-73)67(107)91-61(102)36-95-25-23-94(24-26-95)22-21-77-58(99)33-79-65(105)56(38-114-40-82-44(6)97)90-71(111)55(37-96)86-60(101)35-93(7)8/h10-11,14-15,31-32,39,41-43,49-56,62,78,84,96H,12-13,16-30,33-38,40,73H2,1-9H3,(H2,74,98)(H2,75,103)(H,76,81)(H,77,99)(H,79,105)(H,80,112)(H,82,97)(H,83,108)(H,85,100)(H,86,101)(H,87,109)(H,88,110)(H,89,106)(H,90,111)(H,92,104)(H,91,102,107)/t43-,49-,50-,51-,52-,53-,54-,55-,56-,62-/m0/s1
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| InChIKey |
HJBCBNIWNOHHOB-MQORCJJUSA-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