General Information of the Compound
| Compound ID |
CP0472516
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| Compound Name |
US8586579, 83
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| Formula |
C31H43N5O2
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| Molecular Weight |
517.718
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| Canonical SMILES |
O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nccc3OCCc23)CC1)c1ccc(cc1)N1CCCCC1
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| InChI |
InChI=1S/C31H43N5O2/c37-31(25-6-10-27(11-7-25)35-16-2-1-3-17-35)33-26-8-4-24(5-9-26)13-18-34-19-21-36(22-20-34)30-28-14-23-38-29(28)12-15-32-30/h6-7,10-12,15,24,26H,1-5,8-9,13-14,16-23H2,(H,33,37)/t24-,26-
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| InChIKey |
UBLOWVVYFMMWMS-YOCNBXQISA-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