General Information of the Compound
| Compound ID |
CP0927649
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| Compound Name |
(3S)-3-[[2-[4-[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]amino]ethyl]piperazin-1-yl]acetyl]amino]-4-[[(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]-4-oxo-butanoic acid
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| Structure |
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| Formula |
C70H110N22O19S2
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| Molecular Weight |
1627.919
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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](CC(=O)O)NC(=O)CN1CCN(CCNC(=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/C70H110N22O19S2/c1-38(2)24-48(66(107)84-46(61(72)102)16-23-112-9)86-67(108)50(26-43-29-73-36-78-43)81-56(97)31-77-70(111)60(39(3)4)89-62(103)40(5)80-65(106)49(25-42-28-75-45-13-11-10-12-44(42)45)87-64(105)47(14-15-54(71)95)85-68(109)51(27-59(100)101)82-58(99)33-92-21-19-91(20-22-92)18-17-74-55(96)30-76-63(104)53(35-113-37-79-41(6)94)88-69(110)52(34-93)83-57(98)32-90(7)8/h10-13,28-29,36,38-40,46-53,60,75,93H,14-27,30-35,37H2,1-9H3,(H2,71,95)(H2,72,102)(H,73,78)(H,74,96)(H,76,104)(H,77,111)(H,79,94)(H,80,106)(H,81,97)(H,82,99)(H,83,98)(H,84,107)(H,85,109)(H,86,108)(H,87,105)(H,88,110)(H,89,103)(H,100,101)/t40-,46-,47-,48-,49-,50-,51-,52-,53-,60-/m0/s1
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| InChIKey |
GXCZZATWOZASHE-WIRSSUKHSA-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