General Information of the Compound
| Compound ID |
CP0415561
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| Compound Name |
US8598357, 14
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| Formula |
C28H33N3O3
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| Molecular Weight |
459.59
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| Canonical SMILES |
O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCOc23)CC1)c1ccc(cc1)C#N
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| InChI |
InChI=1S/C28H33N3O3/c29-18-21-4-8-23(9-5-21)28(32)30-24-10-6-20(7-11-24)12-15-31-16-13-22(14-17-31)25-2-1-3-26-27(25)34-19-33-26/h1-5,8-9,20,22,24H,6-7,10-17,19H2,(H,30,32)/t20-,24-
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| InChIKey |
DVBIYRUFMRQOAP-LSNLESRRSA-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