General Information of the Compound
| Compound ID |
CP0372189
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| Compound Name |
2-[1-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
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| Structure |
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| Formula |
C39H49ClN4O2
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| Molecular Weight |
641.3
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| Canonical SMILES |
Clc1ccc(Cc2nn(C3CCCN(CCCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c(=O)c3ccccc23)cc1
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| InChI |
InChI=1S/C39H49ClN4O2/c40-33-18-14-32(15-19-33)30-38-36-12-3-4-13-37(36)39(45)44(41-38)34-11-8-26-43(28-22-34)25-7-10-31-16-20-35(21-17-31)46-29-9-27-42-23-5-1-2-6-24-42/h3-4,12-21,34H,1-2,5-11,22-30H2
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| InChIKey |
REXVRCXDIWIKGL-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