General Information of the Compound
| Compound ID |
CP0959845
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| Compound Name |
(2S)-2-[5-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoylamino]-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 |
C63H99N19O16S2
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| Molecular Weight |
1442.736
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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)CCCCNC(=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/C63H99N19O16S2/c1-34(2)22-44(60(95)77-42(55(65)90)19-21-99-9)78-61(96)46(24-39-26-66-32-71-39)75-52(88)28-70-63(98)54(35(3)4)81-56(91)36(5)73-59(94)45(23-38-25-68-41-15-11-10-14-40(38)41)79-58(93)43(17-18-49(64)85)74-50(86)16-12-13-20-67-51(87)27-69-57(92)48(31-100-33-72-37(6)84)80-62(97)47(30-83)76-53(89)29-82(7)8/h10-11,14-15,25-26,32,34-36,42-48,54,68,83H,12-13,16-24,27-31,33H2,1-9H3,(H2,64,85)(H2,65,90)(H,66,71)(H,67,87)(H,69,92)(H,70,98)(H,72,84)(H,73,94)(H,74,86)(H,75,88)(H,76,89)(H,77,95)(H,78,96)(H,79,93)(H,80,97)(H,81,91)/t36-,42-,43-,44-,45-,46-,47-,48-,54-/m0/s1
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| InChIKey |
PLBASKLURFMUPR-UMADXENTSA-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