General Information of the Compound
| Compound ID |
CP0940786
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| Compound Name |
(2S)-2-[[(1S)-2-[[2-[4-[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]piperazin-1-yl]acetyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]pentanediamide
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| Structure |
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| Formula |
C67H105N21O18S2
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| Molecular Weight |
1556.84
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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)N[C@@H](CO)C(=O)NC(=O)CN1CCN(C(=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/C67H105N21O18S2/c1-36(2)22-46(63(102)80-44(58(69)97)16-21-107-9)81-64(103)48(24-41-26-70-34-74-41)78-53(93)27-72-67(106)57(37(3)4)85-59(98)38(5)76-62(101)47(23-40-25-71-43-13-11-10-12-42(40)43)82-61(100)45(14-15-52(68)92)77-49(31-89)66(105)84-55(95)30-87-17-19-88(20-18-87)56(96)28-73-60(99)51(33-108-35-75-39(6)91)83-65(104)50(32-90)79-54(94)29-86(7)8/h10-13,25-26,34,36-38,44-51,57,71,77,89-90H,14-24,27-33,35H2,1-9H3,(H2,68,92)(H2,69,97)(H,70,74)(H,72,106)(H,73,99)(H,75,91)(H,76,101)(H,78,93)(H,79,94)(H,80,102)(H,81,103)(H,82,100)(H,83,104)(H,85,98)(H,84,95,105)/t38-,44-,45-,46-,47-,48-,49-,50-,51-,57-/m0/s1
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| InChIKey |
QHIJLZWXELCEOU-KSFWEJBOSA-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