General Information of the Compound
| Compound ID |
CP0453063
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| Compound Name |
CHEMBL3084625
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| Formula |
C29H36ClN3O4S
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| Molecular Weight |
558.144
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| Canonical SMILES |
Cl.CS(=O)(=O)Oc1ccc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)c3cccc4ncccc34)CCc2c1
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| InChI |
InChI=1S/C29H35N3O4S.ClH/c1-37(34,35)36-25-12-9-22-14-18-32(19-15-23(22)20-25)17-13-21-7-10-24(11-8-21)31-29(33)27-4-2-6-28-26(27)5-3-16-30-28;/h2-6,9,12,16,20-21,24H,7-8,10-11,13-15,17-19H2,1H3,(H,31,33);1H/t21-,24-;
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| InChIKey |
KTZNAWFFFYZJDF-XDMBHIPYSA-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