General Information of the Compound
| Compound ID |
CP0940788
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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-(3-guanidinopropyl)-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 |
C70H113N23O19S2
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| Molecular Weight |
1644.95
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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)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/C70H113N23O19S2/c1-38(2)25-49(66(107)87-46(60(72)101)18-24-113-9)89-67(108)51(27-43-29-75-36-81-43)85-56(98)31-80-69(110)59(39(3)4)92-61(102)40(5)83-65(106)50(26-42-28-78-45-14-11-10-13-44(42)45)90-64(105)48(16-17-54(71)96)88-63(104)47(15-12-19-77-70(73)74)84-58(100)34-112-23-22-111-21-20-76-55(97)30-79-62(103)53(35-114-37-82-41(6)95)91-68(109)52(33-94)86-57(99)32-93(7)8/h10-11,13-14,28-29,36,38-40,46-53,59,78,94H,12,15-27,30-35,37H2,1-9H3,(H2,71,96)(H2,72,101)(H,75,81)(H,76,97)(H,79,103)(H,80,110)(H,82,95)(H,83,106)(H,84,100)(H,85,98)(H,86,99)(H,87,107)(H,88,104)(H,89,108)(H,90,105)(H,91,109)(H,92,102)(H4,73,74,77)/t40-,46-,47-,48-,49-,50-,51-,52-,53-,59-/m0/s1
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| InChIKey |
XXERJXTUKOIWER-USAPKUQSSA-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