General Information of the Compound
| Compound ID |
CP0424943
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| Compound Name |
CHEMBL2368618
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| Formula |
C29H39ClN2O5S
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| Molecular Weight |
563.16
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| Canonical SMILES |
Cl.COc1cccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OS(C)(=O)=O)cc4CC3)CC2)c1
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| InChI |
InChI=1S/C29H38N2O5S.ClH/c1-35-27-5-3-4-23(20-27)8-13-29(32)30-26-10-6-22(7-11-26)14-17-31-18-15-24-9-12-28(36-37(2,33)34)21-25(24)16-19-31;/h3-5,8-9,12-13,20-22,26H,6-7,10-11,14-19H2,1-2H3,(H,30,32);1H/b13-8+;/t22-,26-;
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| InChIKey |
IBXACZQZOLOKMN-KKQWCGMBSA-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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor