General Information of the Compound
| Compound ID |
CP0391725
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| Compound Name |
US9546152, example 89
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| Structure |
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| Formula |
C21H20BrN7O2
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| Molecular Weight |
482.342
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| Canonical SMILES |
C[C@@H]1CC[C@H](CN1C(=O)c1ccc(Br)nc1-n1nccn1)Oc1nccc(C#N)c1C
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| InChI |
InChI=1S/C21H20BrN7O2/c1-13-3-4-16(31-20-14(2)15(11-23)7-8-24-20)12-28(13)21(30)17-5-6-18(22)27-19(17)29-25-9-10-26-29/h5-10,13,16H,3-4,12H2,1-2H3/t13-,16-/m1/s1
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| InChIKey |
KBPPQZHPJZSYAJ-CZUORRHYSA-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