General Information of the Compound
| Compound ID |
CP0441515
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| Compound Name |
US8586579, 120
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| Formula |
C31H37N5O2
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| Molecular Weight |
511.67
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| Canonical SMILES |
O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nccc3OCCc23)CC1)c1ccc(cc1)-c1cccnc1
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| InChI |
InChI=1S/C31H37N5O2/c37-31(25-7-5-24(6-8-25)26-2-1-14-32-22-26)34-27-9-3-23(4-10-27)12-16-35-17-19-36(20-18-35)30-28-13-21-38-29(28)11-15-33-30/h1-2,5-8,11,14-15,22-23,27H,3-4,9-10,12-13,16-21H2,(H,34,37)/t23-,27-
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| InChIKey |
SBHJIEDINHIMAF-JIBACQESSA-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