General Information of the Compound
| Compound ID |
CP0507753
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| Compound Name |
2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl-methylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
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| Structure |
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| Formula |
C37H47ClN4O2
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| Molecular Weight |
615.262
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| Canonical SMILES |
CN(CCCCc1ccc(OCCCN2CCCCCC2)cc1)CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
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| InChI |
InChI=1S/C37H47ClN4O2/c1-40(22-9-6-11-30-16-20-33(21-17-30)44-28-10-25-41-23-7-2-3-8-24-41)26-27-42-37(43)35-13-5-4-12-34(35)36(39-42)29-31-14-18-32(38)19-15-31/h4-5,12-21H,2-3,6-11,22-29H2,1H3
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| InChIKey |
QQERDUJEEYWVED-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