General Information of the Compound
| Compound ID |
CP0945584
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| Compound Name |
US8969358, 135
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| Structure |
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| Formula |
C28H36N6O4
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| Molecular Weight |
520.634
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| Canonical SMILES |
COC12CC[C@@]3(C[C@@H]1CNC(=O)CCc1nnn[nH]1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
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| InChI |
InChI=1S/C28H36N6O4/c1-37-28-9-8-26(13-18(28)14-29-22(36)7-6-21-30-32-33-31-21)20-12-17-4-5-19(35)24-23(17)27(26,25(28)38-24)10-11-34(20)15-16-2-3-16/h4-5,16,18,20,25,35H,2-3,6-15H2,1H3,(H,29,36)(H,30,31,32,33)/t18-,20-,25-,26-,27+,28?/m1/s1
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| InChIKey |
AWINNJUIVOCERC-ZFNNNXMWSA-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