General Information of the Compound
| Compound ID |
CP0901777
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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]-5-amino-pentyl]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 |
C70H112N22O17S2
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| Molecular Weight |
1597.937
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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](CCCCN)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/C70H112N22O17S2/c1-39(2)26-50(67(106)84-47(61(73)100)19-25-110-9)85-68(107)52(28-44-30-74-37-78-44)82-56(96)31-76-70(109)60(40(3)4)89-62(101)41(5)80-66(105)51(27-43-29-75-46-15-11-10-14-45(43)46)86-64(103)49(17-18-55(72)95)81-48(16-12-13-20-71)65(104)88-58(98)34-91-21-23-92(24-22-91)59(99)32-77-63(102)54(36-111-38-79-42(6)94)87-69(108)53(35-93)83-57(97)33-90(7)8/h10-11,14-15,29-30,37,39-41,47-54,60,75,81,93H,12-13,16-28,31-36,38,71H2,1-9H3,(H2,72,95)(H2,73,100)(H,74,78)(H,76,109)(H,77,102)(H,79,94)(H,80,105)(H,82,96)(H,83,97)(H,84,106)(H,85,107)(H,86,103)(H,87,108)(H,89,101)(H,88,98,104)/t41-,47-,48-,49-,50-,51-,52-,53-,54-,60-/m0/s1
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| InChIKey |
LGMAJLOHERNILW-REYGQSSMSA-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