General Information of the Compound
| Compound ID |
CP0494367
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| Compound Name |
2-[1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
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| Structure |
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| Formula |
C40H51ClN4O2
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| Molecular Weight |
655.327
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| Canonical SMILES |
Clc1ccc(Cc2nn(C3CCCN(CCCCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c(=O)c3ccccc23)cc1
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| InChI |
InChI=1S/C40H51ClN4O2/c41-34-19-15-33(16-20-34)31-39-37-13-3-4-14-38(37)40(46)45(42-39)35-12-9-27-44(29-23-35)26-8-5-11-32-17-21-36(22-18-32)47-30-10-28-43-24-6-1-2-7-25-43/h3-4,13-22,35H,1-2,5-12,23-31H2
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| InChIKey |
QLOCEFPHCAKSLE-UHFFFAOYSA-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: PT01206, Histamine H1 receptor
Protein ID: PT01194, Histamine H3 receptor