General Information of the Compound
| Compound ID |
CP0692382
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| Compound Name |
N-{4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-cyclohexyl}-3-(3-methanesulfonyl-phenyl)-acrylamide
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| Formula |
C28H34ClN3O3S
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| Molecular Weight |
528.118
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| Canonical SMILES |
CS(=O)(=O)c1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4cc(C#N)ccc4C3)CC2)c1.Cl
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| InChI |
InChI=1S/C28H33N3O3S.ClH/c1-35(33,34)27-4-2-3-22(18-27)8-12-28(32)30-26-10-6-21(7-11-26)13-15-31-16-14-24-17-23(19-29)5-9-25(24)20-31;/h2-5,8-9,12,17-18,21,26H,6-7,10-11,13-16,20H2,1H3,(H,30,32);1H/b12-8+;/t21-,26-;
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| InChIKey |
AWMRZHJPWZALJK-UCIRXCHQSA-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