General Information of the Compound
| Compound ID |
CP0413807
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| Compound Name |
US8586579, 153
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| Formula |
C29H36N6O2
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| Molecular Weight |
500.647
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| Canonical SMILES |
O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nccc3OCCc23)CC1)c1ccc(cc1)-n1cccn1
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| InChI |
InChI=1S/C29H36N6O2/c36-29(23-4-8-25(9-5-23)35-15-1-13-31-35)32-24-6-2-22(3-7-24)11-16-33-17-19-34(20-18-33)28-26-12-21-37-27(26)10-14-30-28/h1,4-5,8-10,13-15,22,24H,2-3,6-7,11-12,16-21H2,(H,32,36)/t22-,24-
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| InChIKey |
BNGQWOSQOPVKCC-HCGLCNNCSA-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