General Information of the Compound
| Compound ID |
CP0949458
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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)-9-((acetamidomethylthio)methyl)-6-(hydroxymethyl)-2-methyl-4,7,10,13,16-pentaoxo-20,23-dioxa-2,5,8,11,14,17-hexaazapentacosanamido)pentanediamide
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| Structure |
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| Formula |
C66H104N20O19S2
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| Molecular Weight |
1545.813
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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)CNC(=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/C66H104N20O19S2/c1-36(2)22-46(63(100)81-44(58(68)95)16-21-106-9)82-64(101)48(24-41-26-69-34-75-41)79-54(92)29-74-66(103)57(37(3)4)85-59(96)38(5)77-62(99)47(23-40-25-71-43-13-11-10-12-42(40)43)83-61(98)45(14-15-51(67)89)78-56(94)32-105-20-19-104-18-17-70-52(90)27-72-53(91)28-73-60(97)50(33-107-35-76-39(6)88)84-65(102)49(31-87)80-55(93)30-86(7)8/h10-13,25-26,34,36-38,44-50,57,71,87H,14-24,27-33,35H2,1-9H3,(H2,67,89)(H2,68,95)(H,69,75)(H,70,90)(H,72,91)(H,73,97)(H,74,103)(H,76,88)(H,77,99)(H,78,94)(H,79,92)(H,80,93)(H,81,100)(H,82,101)(H,83,98)(H,84,102)(H,85,96)/t38-,44-,45-,46-,47-,48-,49-,50-,57-/m0/s1
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| InChIKey |
UEOPPHKPAVFHHW-XNHZMHSMSA-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