General Information of the Compound
| Compound ID |
CP0548975
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| Compound Name |
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyl]piperazin-1-yl]propoxy]quinoline-4-carboxamide
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| Structure |
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| Formula |
C45H39F2N7O8S
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| Molecular Weight |
875.911
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| Canonical SMILES |
Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3cc(NC(=S)N4CCN(CCCOc5ccc6nccc(C(=O)NCC(=O)N7CC(F)(F)C[C@H]7C#N)c6c5)CC4)ccc23)c1
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| InChI |
InChI=1S/C45H39F2N7O8S/c46-44(47)22-27(23-48)54(25-44)40(57)24-50-41(58)31-10-11-49-37-9-5-30(21-32(31)37)60-17-1-12-52-13-15-53(16-14-52)43(63)51-26-2-6-34-33(18-26)42(59)62-45(34)35-7-3-28(55)19-38(35)61-39-20-29(56)4-8-36(39)45/h2-11,18-21,27,55-56H,1,12-17,22,24-25H2,(H,50,58)(H,51,63)/t27-/m0/s1
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| InChIKey |
QDRXRSYKXXJICW-MHZLTWQESA-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