General Information of the Compound
| Compound ID |
CP0435431
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| Compound Name |
[(7R)-7-methyl-4-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]-[5-methyl-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)c1cc(C)ccc1-n1nccn1)c1ncc2cnn(C)c2n1
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| InChI |
InChI=1S/C22H25N9O/c1-15-4-5-19(31-24-7-8-25-31)18(12-15)21(32)30-11-10-29(9-6-16(30)2)22-23-13-17-14-26-28(3)20(17)27-22/h4-5,7-8,12-14,16H,6,9-11H2,1-3H3/t16-/m1/s1
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| InChIKey |
QPYDPYTYFZJOHM-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