General Information of the Compound
| Compound ID |
CP0961135
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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-(2-(2-(2-(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)ethoxy)ethoxy)acetamido)pentanediamide
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| Structure |
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| Formula |
C72H116N22O19S2
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| Molecular Weight |
1657.989
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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)COCCOCCNC(=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/C72H116N22O19S2/c1-42(2)28-52(69(108)87-50(64(74)103)16-27-114-9)88-70(109)54(30-47-32-75-40-81-47)85-59(99)34-80-72(111)63(43(3)4)91-65(104)44(5)83-68(107)53(29-46-31-78-49-13-11-10-12-48(46)49)89-67(106)51(14-15-57(73)97)84-62(102)38-113-26-25-112-24-18-77-60(100)36-94-22-20-93(21-23-94)19-17-76-58(98)33-79-66(105)56(39-115-41-82-45(6)96)90-71(110)55(37-95)86-61(101)35-92(7)8/h10-13,31-32,40,42-44,50-56,63,78,95H,14-30,33-39,41H2,1-9H3,(H2,73,97)(H2,74,103)(H,75,81)(H,76,98)(H,77,100)(H,79,105)(H,80,111)(H,82,96)(H,83,107)(H,84,102)(H,85,99)(H,86,101)(H,87,108)(H,88,109)(H,89,106)(H,90,110)(H,91,104)/t44-,50-,51-,52-,53-,54-,55-,56-,63-/m0/s1
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| InChIKey |
FPPRGOGZDYZGPK-KUUMYMAUSA-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