General Information of the Compound
| Compound ID |
CP0683798
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| Compound Name |
US9227979, 4
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| Structure |
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| Formula |
C37H31N9O6S
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| Molecular Weight |
729.779
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| Canonical SMILES |
Cn1cc2c(nc(NCCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
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| InChI |
InChI=1S/C37H31N9O6S/c1-45-19-27-32(43-45)42-36(46-34(27)41-33(44-46)28-6-5-15-51-28)38-13-3-2-4-14-39-37(53)40-20-7-10-23(26(16-20)35(49)50)31-24-11-8-21(47)17-29(24)52-30-18-22(48)9-12-25(30)31/h5-12,15-19,47H,2-4,13-14H2,1H3,(H,49,50)(H,38,42,43)(H2,39,40,53)
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| InChIKey |
GJQZTOMIXVZSNR-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