General Information of the Compound
| Compound ID |
CP0927648
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| Compound Name |
(2S)-2-[[(1S)-1-[[2-[4-[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]piperazin-1-yl]acetyl]carbamoyl]-4-guanidino-butyl]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 |
C70H112N24O17S2
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| Molecular Weight |
1625.951
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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](CCCNC(=N)N)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/C70H112N24O17S2/c1-38(2)25-49(66(108)86-46(60(72)102)18-24-112-9)87-67(109)51(27-43-29-75-36-80-43)84-55(98)30-78-69(111)59(39(3)4)91-61(103)40(5)82-65(107)50(26-42-28-77-45-14-11-10-13-44(42)45)88-63(105)48(16-17-54(71)97)83-47(15-12-19-76-70(73)74)64(106)90-57(100)33-93-20-22-94(23-21-93)58(101)31-79-62(104)53(35-113-37-81-41(6)96)89-68(110)52(34-95)85-56(99)32-92(7)8/h10-11,13-14,28-29,36,38-40,46-53,59,77,83,95H,12,15-27,30-35,37H2,1-9H3,(H2,71,97)(H2,72,102)(H,75,80)(H,78,111)(H,79,104)(H,81,96)(H,82,107)(H,84,98)(H,85,99)(H,86,108)(H,87,109)(H,88,105)(H,89,110)(H,91,103)(H4,73,74,76)(H,90,100,106)/t40-,46-,47-,48-,49-,50-,51-,52-,53-,59-/m0/s1
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| InChIKey |
GMXZCVRRZVYOJD-USAPKUQSSA-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