General Information of the Compound
| Compound ID |
CP0374351
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| Compound Name |
[(7R)-4-(4-aminothieno[2,3-d]pyrimidin-2-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 |
C22H24N8OS
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| Molecular Weight |
448.556
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| Canonical SMILES |
C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc(N)c2ccsc2n1
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| InChI |
InChI=1S/C22H24N8OS/c1-14-3-4-18(30-24-7-8-25-30)17(13-14)21(31)29-11-10-28(9-5-15(29)2)22-26-19(23)16-6-12-32-20(16)27-22/h3-4,6-8,12-13,15H,5,9-11H2,1-2H3,(H2,23,26,27)/t15-/m1/s1
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| InChIKey |
XOEICXYQCMGMQQ-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