General Information of the Compound
| Compound ID |
CP0529221
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| Compound Name |
US10011588, Example 113
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| Structure |
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| Formula |
C21H25N7O
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| Molecular Weight |
391.479
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| Canonical SMILES |
CC(C)c1cnc(N[C@H]2CCC[C@@H]2NC(=O)c2ccccc2-n2nccn2)cn1
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| InChI |
InChI=1S/C21H25N7O/c1-14(2)18-12-23-20(13-22-18)26-16-7-5-8-17(16)27-21(29)15-6-3-4-9-19(15)28-24-10-11-25-28/h3-4,6,9-14,16-17H,5,7-8H2,1-2H3,(H,23,26)(H,27,29)/t16-,17-/m0/s1
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| InChIKey |
JMIWZAWCWVRGMD-IRXDYDNUSA-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
Protein ID: PT01132, Orexin receptor type 2
Protein ID: PT02001, Orexin/Hypocretin receptor type 1