General Information of the Compound
| Compound ID |
CP0382726
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| Compound Name |
[(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
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| Structure |
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| Formula |
C23H27N9O
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| Molecular Weight |
445.531
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| Canonical SMILES |
C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1ncc2c(C)nn(C)c2n1
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| InChI |
InChI=1S/C23H27N9O/c1-15-5-6-20(32-25-8-9-26-32)18(13-15)22(33)31-12-11-30(10-7-16(31)2)23-24-14-19-17(3)28-29(4)21(19)27-23/h5-6,8-9,13-14,16H,7,10-12H2,1-4H3/t16-/m1/s1
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| InChIKey |
DTNYTXMENRFBHO-MRXNPFEDSA-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