General Information of the Compound
| Compound ID |
CP0486719
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| Compound Name |
CHEMBL4753808
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| Formula |
C28H39ClN2O2
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| Molecular Weight |
471.085
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| Canonical SMILES |
C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)N2C(=O)CC3(CCCC3)CC2=O)CCc2ccc(Cl)cc12
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| InChI |
InChI=1S/C28H39ClN2O2/c1-20-19-30(15-11-22-6-7-23(29)16-25(20)22)14-10-21-4-8-24(9-5-21)31-26(32)17-28(18-27(31)33)12-2-3-13-28/h6-7,16,20-21,24H,2-5,8-15,17-19H2,1H3/t20-,21-,24-/m0/s1
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| InChIKey |
DTQQYFXMBRLANH-HFMPRLQTSA-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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor
Protein ID: PT01206, Histamine H1 receptor