General Information of the Compound
| Compound ID |
CP0377779
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| Compound Name |
2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-hydroxyphenyl)methyl]phthalazin-1-one
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| Structure |
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| Formula |
C39H50N4O3
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| Molecular Weight |
622.854
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| Canonical SMILES |
Oc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
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| InChI |
InChI=1S/C39H50N4O3/c44-34-19-15-32(16-20-34)29-38-36-13-3-4-14-37(36)39(45)43(40-38)30-33-12-9-27-42(33)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-41-23-6-1-2-7-24-41/h3-4,13-22,33,44H,1-2,5-12,23-30H2/t33-/m1/s1
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| InChIKey |
IMKMPTLRTHMERW-MGBGTMOVSA-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