General Information of the Compound
| Compound ID |
CP0228766
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| Compound Name |
US9586948, Example 46
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| Structure |
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| Formula |
C26H32N8O3
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| Molecular Weight |
504.595
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| Canonical SMILES |
CN(C)[C@H]1CN(C[C@@H]1O)C(=O)c1nn(C)cc1NC(=O)c1cccc(n1)-c1ccnc(NCC2CC2)c1
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| InChI |
InChI=1S/C26H32N8O3/c1-32(2)21-14-34(15-22(21)35)26(37)24-20(13-33(3)31-24)30-25(36)19-6-4-5-18(29-19)17-9-10-27-23(11-17)28-12-16-7-8-16/h4-6,9-11,13,16,21-22,35H,7-8,12,14-15H2,1-3H3,(H,27,28)(H,30,36)/t21-,22-/m0/s1
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| InChIKey |
WRVASTHDRACGEE-VXKWHMMOSA-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