General Information of the Compound
| Compound ID |
CP0046809
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| Compound Name |
(4-cyclobutyl-1,4-diazepan-1-yl)(6-(4-fluorophenoxy)pyridin-3-yl)methanone
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| Synonyms |
Histamine H3 receptor antagonist (allergic rhinitis/alcoholism), Johnson & Johnson
JNJ-39220675
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| Structure |
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| Formula |
C21H24FN3O2
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| Molecular Weight |
369.44
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| Canonical SMILES |
Fc1ccc(Oc2ccc(cn2)C(=O)N2CCCN(CC2)C2CCC2)cc1
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| InChI |
InChI=1S/C21H24FN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-23-20)21(26)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2
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| InChIKey |
IQOWHZHNGJXGHG-UHFFFAOYSA-N
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| CAS |
959740-39-7
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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: PT01194, Histamine H3 receptor
Protein ID: PT01173, Histamine H3 receptor
Clinical Information about the Compound