General Information of the Compound
| Compound ID |
CP0382728
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| Compound Name |
[(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
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| Structure |
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| Formula |
C22H25N9O
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| Molecular Weight |
431.504
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| Canonical SMILES |
C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1ncc2c(C)nn(C)c2n1
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| InChI |
InChI=1S/C22H25N9O/c1-15-8-11-29(22-23-14-18-16(2)27-28(3)20(18)26-22)12-13-30(15)21(32)17-6-4-5-7-19(17)31-24-9-10-25-31/h4-7,9-10,14-15H,8,11-13H2,1-3H3/t15-/m1/s1
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| InChIKey |
YYZZNBPVRFCWEF-OAHLLOKOSA-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