General Information of the Compound
| Compound ID |
CP0452563
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| Compound Name |
(2S)-1-[(2S)-2-(1-acetylpiperidin-4-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-(1-acetylpiperidin-4-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C60H80N10O10
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| Molecular Weight |
1101.36
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| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@@H](C1CCN(CC1)C(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCN(CC1)C(C)=O
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| InChI |
InChI=1S/C60H80N10O10/c1-37(61-5)55(73)63-51(41-23-29-67(30-24-41)39(3)71)59(77)69-27-15-21-47(69)57(75)65-53-45-19-11-9-17-43(45)35-49(53)79-33-13-7-8-14-34-80-50-36-44-18-10-12-20-46(44)54(50)66-58(76)48-22-16-28-70(48)60(78)52(64-56(74)38(2)62-6)42-25-31-68(32-26-42)40(4)72/h9-12,17-20,37-38,41-42,47-54,61-62H,15-16,21-36H2,1-6H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t37-,38-,47-,48-,49+,50+,51-,52-,53-,54-/m0/s1
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| InChIKey |
ANXADOFCYTZHLR-KEMMXFOBSA-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