General Information of the Compound
| Compound ID |
CP0415063
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| Compound Name |
US8598357, 56
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| Formula |
C31H41N3O4
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| Molecular Weight |
519.686
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| Canonical SMILES |
O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCOc23)CC1)c1ccc(cc1)N1CCOCC1
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| InChI |
InChI=1S/C31H41N3O4/c35-31(25-6-10-27(11-7-25)34-18-20-36-21-19-34)32-26-8-4-23(5-9-26)12-15-33-16-13-24(14-17-33)28-2-1-3-29-30(28)38-22-37-29/h1-3,6-7,10-11,23-24,26H,4-5,8-9,12-22H2,(H,32,35)/t23-,26-
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| InChIKey |
BWJOFTXEAUJYMK-OJBMAJLDSA-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