General Information of the Compound
| Compound ID |
CP0466253
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| Compound Name |
(1S,3S,5S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(1S,3S,5S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
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| Structure |
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| Formula |
C60H78N8O8
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| Molecular Weight |
1039.332
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| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1[C@H]2C[C@H]2C[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1
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| InChI |
InChI=1S/C60H78N8O8/c1-35(61-3)55(69)63-51(37-19-9-7-10-20-37)59(73)67-45-29-41(45)31-47(67)57(71)65-53-43-25-15-13-23-39(43)33-49(53)75-27-17-5-6-18-28-76-50-34-40-24-14-16-26-44(40)54(50)66-58(72)48-32-42-30-46(42)68(48)60(74)52(38-21-11-8-12-22-38)64-56(70)36(2)62-4/h13-16,23-26,35-38,41-42,45-54,61-62H,7-12,19-22,27-34H2,1-4H3,(H,63,69)(H,64,70)(H,65,71)(H,66,72)/t35-,36-,41-,42-,45-,46-,47-,48-,49+,50+,51-,52-,53-,54-/m0/s1
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| InChIKey |
TXZDEORYKQDMGZ-UCCYDSEHSA-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