General Information of the Compound
| Compound ID |
CP0417070
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| Compound Name |
US9586950, 1
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| Structure |
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| Formula |
C23H22N6O4
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| Molecular Weight |
446.467
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| Canonical SMILES |
COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C#N
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| InChI |
InChI=1S/C23H22N6O4/c1-15-7-8-17(33-21-20(23(31)32-2)16(13-24)9-10-25-21)14-28(15)22(30)18-5-3-4-6-19(18)29-26-11-12-27-29/h3-6,9-12,15,17H,7-8,14H2,1-2H3/t15-,17-/m1/s1
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| InChIKey |
JFNKNPOSXSFDCP-NVXWUHKLSA-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