General Information of the Compound
| Compound ID |
CP0954612
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| Compound Name |
N-(4-cyanobenzyl)-N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-{7-[(3,5-dimethylisoxazol-4-yl)methyl]-9-oxa-3,7-diazabicyclo-[3.3.1]non-3-yl}ethanesulfonamide
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| Structure |
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| Formula |
C28H36N6O5S
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| Molecular Weight |
568.7
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| Canonical SMILES |
Cc1noc(C)c1CN1CC2CN(CCS(=O)(=O)N(Cc3ccc(C#N)cc3)Cc3c(C)noc3C)CC(C1)O2
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| InChI |
InChI=1S/C28H36N6O5S/c1-19-27(21(3)38-30-19)17-33-15-25-13-32(14-26(16-33)37-25)9-10-40(35,36)34(18-28-20(2)31-39-22(28)4)12-24-7-5-23(11-29)6-8-24/h5-8,25-26H,9-10,12-18H2,1-4H3
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| InChIKey |
KBHAJPOEOUVFQK-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