General Information of the Compound
| Compound ID |
CP0539626
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| Compound Name |
US8586579, 148
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| Formula |
C27H34N4O4
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| Molecular Weight |
478.593
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| Canonical SMILES |
O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nccc3OCCc23)CC1)c1ccc2OCOc2c1
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| InChI |
InChI=1S/C27H34N4O4/c32-27(20-3-6-24-25(17-20)35-18-34-24)29-21-4-1-19(2-5-21)8-11-30-12-14-31(15-13-30)26-22-9-16-33-23(22)7-10-28-26/h3,6-7,10,17,19,21H,1-2,4-5,8-9,11-16,18H2,(H,29,32)/t19-,21-
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| InChIKey |
CEMWPWPBXGCHCV-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