General Information of the Compound
| Compound ID |
CP0961138
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| Compound Name |
(4S)-4-[[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]-5-[[(1S)-4-amino-1-[[(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]carbamoyl]-4-oxo-butyl]amino]-5-oxo-pentanoic acid
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| Structure |
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| Formula |
C69H108N20O21S2
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| Molecular Weight |
1617.876
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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](CCC(=O)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/C69H108N20O21S2/c1-37(2)24-48(66(105)83-45(60(71)99)18-23-111-9)85-67(106)50(26-42-28-72-35-77-42)81-55(94)30-76-69(108)59(38(3)4)88-61(100)39(5)79-65(104)49(25-41-27-74-44-13-11-10-12-43(41)44)86-64(103)47(14-16-53(70)92)84-63(102)46(15-17-58(97)98)80-57(96)33-110-22-21-109-20-19-73-54(93)29-75-62(101)52(34-112-36-78-40(6)91)87-68(107)51(32-90)82-56(95)31-89(7)8/h10-13,27-28,35,37-39,45-52,59,74,90H,14-26,29-34,36H2,1-9H3,(H2,70,92)(H2,71,99)(H,72,77)(H,73,93)(H,75,101)(H,76,108)(H,78,91)(H,79,104)(H,80,96)(H,81,94)(H,82,95)(H,83,105)(H,84,102)(H,85,106)(H,86,103)(H,87,107)(H,88,100)(H,97,98)/t39-,45-,46-,47-,48-,49-,50-,51-,52-,59-/m0/s1
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| InChIKey |
ISJQKEZHNDQYKZ-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