General Information of the Compound
| Compound ID |
CP0966244
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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)-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)-5-guanidinopentanamido)pentanediamide
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| Structure |
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| Formula |
C72H117N25O17S2
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| Molecular Weight |
1669.02
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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](CCCNC(=N)N)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/C72H117N25O17S2/c1-40(2)27-51(68(111)89-48(62(74)105)18-26-115-9)91-69(112)53(29-45-31-77-38-83-45)87-58(102)33-82-71(114)61(41(3)4)94-63(106)42(5)85-67(110)52(28-44-30-80-47-14-11-10-13-46(44)47)92-66(109)50(16-17-56(73)100)90-65(108)49(15-12-19-79-72(75)76)86-60(104)35-97-24-22-96(23-25-97)21-20-78-57(101)32-81-64(107)55(37-116-39-84-43(6)99)93-70(113)54(36-98)88-59(103)34-95(7)8/h10-11,13-14,30-31,38,40-42,48-55,61,80,98H,12,15-29,32-37,39H2,1-9H3,(H2,73,100)(H2,74,105)(H,77,83)(H,78,101)(H,81,107)(H,82,114)(H,84,99)(H,85,110)(H,86,104)(H,87,102)(H,88,103)(H,89,111)(H,90,108)(H,91,112)(H,92,109)(H,93,113)(H,94,106)(H4,75,76,79)/t42-,48-,49-,50-,51-,52-,53-,54-,55-,61-/m0/s1
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| InChIKey |
ATIYYLIQDCZYJR-MFMXZXEPSA-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