General Information of the Compound
| Compound ID |
CP0559658
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| Compound Name |
(2S,4S)-4-[[2-[2-[2-[2-[2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C54H74N8O11S2
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| Molecular Weight |
1075.365
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| Canonical SMILES |
CC[C@@H](NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)NC(=O)COCCOCCOCCOCCOc1cc2nccc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C)c1ccccc1
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| InChI |
InChI=1S/C54H74N8O11S2/c1-10-40(36-14-12-11-13-15-36)60-51(65)44-29-38(32-62(44)52(66)49(53(3,4)5)61-50(64)35(2)55-9)59-48(63)33-72-25-24-70-21-20-69-22-23-71-26-27-73-45-31-42-39(30-47(45)75(67,68)54(6,7)8)41(18-19-56-42)58-37-16-17-46-43(28-37)57-34-74-46/h11-19,28,30-31,34-35,38,40,44,49,55H,10,20-27,29,32-33H2,1-9H3,(H,56,58)(H,59,63)(H,60,65)(H,61,64)/t35-,38-,40+,44-,49+/m0/s1
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| InChIKey |
BFYNUDSFURPMON-UONPKGOBSA-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