General Information of the Compound
| Compound ID |
CP0159107
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| Compound Name |
2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]pyrido[3,4-d]pyridazin-1-one
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| Structure |
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| Formula |
C38H48ClN5O2
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| Molecular Weight |
642.288
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| Canonical SMILES |
Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccncc23)cc1
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| InChI |
InChI=1S/C38H48ClN5O2/c39-32-15-11-31(12-16-32)27-37-36-28-40-20-19-35(36)38(45)44(41-37)29-33-10-7-25-43(33)24-6-3-9-30-13-17-34(18-14-30)46-26-8-23-42-21-4-1-2-5-22-42/h11-20,28,33H,1-10,21-27,29H2/t33-/m1/s1
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| InChIKey |
CIAWHNGOFJZBCL-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