General Information of the Compound
| Compound ID |
CP0538981
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| Compound Name |
US10011588, Example 4
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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 |
CCc1cnc(N[C@H]2CCC[C@@H]2NC(=O)c2cc(C)ccc2-n2nccn2)nc1
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| InChI |
InChI=1S/C21H25N7O/c1-3-15-12-22-21(23-13-15)27-18-6-4-5-17(18)26-20(29)16-11-14(2)7-8-19(16)28-24-9-10-25-28/h7-13,17-18H,3-6H2,1-2H3,(H,26,29)(H,22,23,27)/t17-,18-/m0/s1
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| InChIKey |
HHTNYKJLHKZJQA-ROUUACIJSA-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