General Information of the Compound
| Compound ID |
CP0460645
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| Compound Name |
2-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
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| Structure |
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| Formula |
C38H47ClN4O2
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| Molecular Weight |
627.273
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| Canonical SMILES |
Clc1ccc(Cc2nn(C3CCCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c(=O)c3ccccc23)cc1
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| InChI |
InChI=1S/C38H47ClN4O2/c39-32-16-12-31(13-17-32)29-37-35-10-3-4-11-36(35)38(44)43(40-37)33-9-7-24-42(27-21-33)26-20-30-14-18-34(19-15-30)45-28-8-25-41-22-5-1-2-6-23-41/h3-4,10-19,33H,1-2,5-9,20-29H2
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| InChIKey |
BXUKKRHEMKVWOY-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