General Information of the Compound
| Compound ID |
CP0460190
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| Compound Name |
US8586579, 157
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| Formula |
C28H39N7O3
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| Molecular Weight |
521.666
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| Canonical SMILES |
O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nccc3OCCc23)CC1)c1cnc(cn1)N1CCOCC1
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| InChI |
InChI=1S/C28H39N7O3/c36-28(24-19-31-26(20-30-24)34-14-17-37-18-15-34)32-22-3-1-21(2-4-22)6-9-33-10-12-35(13-11-33)27-23-7-16-38-25(23)5-8-29-27/h5,8,19-22H,1-4,6-7,9-18H2,(H,32,36)/t21-,22-
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| InChIKey |
MTJDLXLLSRKTMU-HZCBDIJESA-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