General Information of the Compound
| Compound ID |
CP0961132
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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)-6,24-bis(hydroxymethyl)-2-methyl-4,7,10,13,22,25-hexaoxo-17,20-dioxa-2,5,8,11,14,23,26-heptaazaoctacosanamido)pentanediamide
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| Structure |
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| Formula |
C69H109N21O21S2
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| Molecular Weight |
1632.891
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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)CNC(=O)[C@H](CO)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/C69H109N21O21S2/c1-37(2)22-47(66(106)85-45(60(71)100)16-21-112-9)86-67(107)49(24-42-26-72-35-78-42)82-56(97)29-77-69(109)59(38(3)4)89-61(101)39(5)80-65(105)48(23-41-25-74-44-13-11-10-12-43(41)44)87-64(104)46(14-15-53(70)94)81-55(96)28-76-62(102)50(31-91)84-58(99)33-111-20-19-110-18-17-73-54(95)27-75-63(103)52(34-113-36-79-40(6)93)88-68(108)51(32-92)83-57(98)30-90(7)8/h10-13,25-26,35,37-39,45-52,59,74,91-92H,14-24,27-34,36H2,1-9H3,(H2,70,94)(H2,71,100)(H,72,78)(H,73,95)(H,75,103)(H,76,102)(H,77,109)(H,79,93)(H,80,105)(H,81,96)(H,82,97)(H,83,98)(H,84,99)(H,85,106)(H,86,107)(H,87,104)(H,88,108)(H,89,101)/t39-,45-,46-,47-,48-,49-,50-,51-,52-,59-/m0/s1
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| InChIKey |
GOWNPWZWFFTABH-CFQNFXDJSA-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