General Information of the Compound
| Compound ID |
CP0429660
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| Compound Name |
US8586579, 117
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| Formula |
C27H42N4O3
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| Molecular Weight |
470.658
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| Canonical SMILES |
CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(CC3)c3nccc4OCCc34)CC2)C1
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| InChI |
InChI=1S/C27H42N4O3/c1-33-23-7-4-21(18-23)19-26(32)29-22-5-2-20(3-6-22)9-12-30-13-15-31(16-14-30)27-24-10-17-34-25(24)8-11-28-27/h8,11,20-23H,2-7,9-10,12-19H2,1H3,(H,29,32)/t20-,21-,22-,23-/m0/s1
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| InChIKey |
DQTBCNRIVXHDQE-MLCQCVOFSA-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