General Information of the Compound
| Compound ID |
CP0437972
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| Compound Name |
2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
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| Structure |
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| Formula |
C36H45ClN4O2
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| Molecular Weight |
601.235
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| Canonical SMILES |
Clc1ccc(Cc2nn(CCNCCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
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| InChI |
InChI=1S/C36H45ClN4O2/c37-31-17-13-30(14-18-31)28-35-33-11-3-4-12-34(33)36(42)41(39-35)26-22-38-21-6-5-10-29-15-19-32(20-16-29)43-27-9-25-40-23-7-1-2-8-24-40/h3-4,11-20,38H,1-2,5-10,21-28H2
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| InChIKey |
UUYDLXMNWLLYQV-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