General Information of the Compound
| Compound ID |
CP0452985
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| Compound Name |
CHEMBL2368624
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| Formula |
C29H36ClN3O3S
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| Molecular Weight |
542.145
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| Canonical SMILES |
Cl.CS(=O)(=O)c1ccc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)\C=C\c3cccc(c3)C#N)CCc2c1
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| InChI |
InChI=1S/C29H35N3O3S.ClH/c1-36(34,35)28-11-8-25-14-17-32(18-15-26(25)20-28)16-13-22-5-9-27(10-6-22)31-29(33)12-7-23-3-2-4-24(19-23)21-30;/h2-4,7-8,11-12,19-20,22,27H,5-6,9-10,13-18H2,1H3,(H,31,33);1H/b12-7+;/t22-,27-;
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| InChIKey |
ZDLDUZOWMSPVDS-IYPDFNQCSA-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