General Information of the Compound
| Compound ID |
CP0550778
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| Compound Name |
(2S)-N-[(1S)-1-[1-[2-[2-[2-[2-[2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
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| Formula |
C55H67FN8O11S3
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| Molecular Weight |
1131.385
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| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@@H](C1CCN(CC1)C(=O)COCCOCCOCCOCCOc1cc2nccc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1
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| InChI |
InChI=1S/C55H67FN8O11S3/c1-35(57-5)52(67)62-50(54(68)64-18-6-7-45(64)53-61-44(33-76-53)51(66)37-8-10-38(56)11-9-37)36-15-19-63(20-16-36)49(65)32-74-26-25-72-22-21-71-23-24-73-27-28-75-46-31-42-40(30-48(46)78(69,70)55(2,3)4)41(14-17-58-42)60-39-12-13-47-43(29-39)59-34-77-47/h8-14,17,29-31,33-36,45,50,57H,6-7,15-16,18-28,32H2,1-5H3,(H,58,60)(H,62,67)/t35-,45-,50-/m0/s1
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| InChIKey |
ZONXEAPSKLKEFI-YXNAAVGFSA-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