General Information of the Compound
| Compound ID |
CP0382532
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| Compound Name |
US8586579, 28
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| Formula |
C27H40N4O2S
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| Molecular Weight |
484.71
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| Canonical SMILES |
O[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(CC3)c3nccc4sccc34)CC2)CC1
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| InChI |
InChI=1S/C27H40N4O2S/c32-23-7-3-21(4-8-23)19-26(33)29-22-5-1-20(2-6-22)10-13-30-14-16-31(17-15-30)27-24-11-18-34-25(24)9-12-28-27/h9,11-12,18,20-23,32H,1-8,10,13-17,19H2,(H,29,33)/t20-,21-,22-,23-
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| InChIKey |
WKCSANGLEHNNKN-KBQPQWKXSA-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: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor