General Information of the Compound
| Compound ID |
CP0414641
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| Compound Name |
US9242977, 71
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| Structure |
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| Formula |
C33H32N10O3S
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| Molecular Weight |
648.753
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| Canonical SMILES |
Cn1ncc2cc(ccc12)-n1nc(cc1NC(=O)Nc1cnc(Oc2ccc(cc2)-c2cnc(s2)N2CCCC2=O)nc1)C(C)(C)C
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| InChI |
InChI=1S/C33H32N10O3S/c1-33(2,3)27-15-28(43(40-27)23-9-12-25-21(14-23)16-37-41(25)4)39-30(45)38-22-17-34-31(35-18-22)46-24-10-7-20(8-11-24)26-19-36-32(47-26)42-13-5-6-29(42)44/h7-12,14-19H,5-6,13H2,1-4H3,(H2,38,39,45)
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| InChIKey |
DUBXAXVVOSXJND-UHFFFAOYSA-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