General Information of the Compound
| Compound ID |
CP0533814
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| Compound Name |
(3R)-7-[2-[2-[2-[2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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| Formula |
C58H73N7O10S2
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| Molecular Weight |
1092.395
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| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOc3cc4nccc(Nc5ccc6scnc6c5)c4cc3S(=O)(=O)C(C)(C)C)ccc2C[C@@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
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| InChI |
InChI=1S/C58H73N7O10S2/c1-37(59-8)54(66)64-53(57(2,3)4)56(68)65-35-40-30-42(18-16-39(40)31-49(65)55(67)63-45-15-11-13-38-12-9-10-14-43(38)45)74-28-26-72-24-22-71-23-25-73-27-29-75-50-34-47-44(33-52(50)77(69,70)58(5,6)7)46(20-21-60-47)62-41-17-19-51-48(32-41)61-36-76-51/h9-10,12,14,16-21,30,32-34,36-37,45,49,53,59H,11,13,15,22-29,31,35H2,1-8H3,(H,60,62)(H,63,67)(H,64,66)/t37-,45+,49+,53+/m0/s1
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| InChIKey |
QEZBEUBDCKYYAV-JLUUYQRVSA-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