General Information of the Compound
| Compound ID |
CP0462836
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| Compound Name |
US8586579, 24
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| Formula |
C25H36N4O2S
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| Molecular Weight |
456.656
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| Canonical SMILES |
O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nccc3sccc23)CC1)C1CCOCC1
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| InChI |
InChI=1S/C25H36N4O2S/c30-25(20-7-16-31-17-8-20)27-21-3-1-19(2-4-21)6-11-28-12-14-29(15-13-28)24-22-9-18-32-23(22)5-10-26-24/h5,9-10,18-21H,1-4,6-8,11-17H2,(H,27,30)/t19-,21-
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| InChIKey |
ZERNPQRYLXBKKZ-XUTJKUGGSA-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