General Information of the Compound
| Compound ID |
CP0961136
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| Compound Name |
(2S)-2-[[2-[2-[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]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 |
C64H101N19O18S2
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| Molecular Weight |
1488.761
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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)[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/C64H101N19O18S2/c1-35(2)22-45(61(96)78-43(56(66)91)16-21-102-9)79-62(97)47(24-40-26-67-33-72-40)76-52(88)28-71-64(99)55(36(3)4)82-57(92)37(5)74-60(95)46(23-39-25-69-42-13-11-10-12-41(39)42)80-59(94)44(14-15-50(65)86)75-54(90)31-101-20-19-100-18-17-68-51(87)27-70-58(93)49(32-103-34-73-38(6)85)81-63(98)48(30-84)77-53(89)29-83(7)8/h10-13,25-26,33,35-37,43-49,55,69,84H,14-24,27-32,34H2,1-9H3,(H2,65,86)(H2,66,91)(H,67,72)(H,68,87)(H,70,93)(H,71,99)(H,73,85)(H,74,95)(H,75,90)(H,76,88)(H,77,89)(H,78,96)(H,79,97)(H,80,94)(H,81,98)(H,82,92)/t37-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1
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| InChIKey |
KYNWJDYIDZFXFQ-QLVHSKMFSA-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