General Information of the Compound
| Compound ID |
CP0474717
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| Compound Name |
(3aR,7aS)-2-[4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
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| Structure |
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| Formula |
C26H36N4O2
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| Molecular Weight |
436.6
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| Canonical SMILES |
CN1CCN2[C@H]3CCN(CCCCN4C(=O)[C@H]5CCCC[C@H]5C4=O)C[C@H]3c3cccc1c23
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| InChI |
InChI=1S/C26H36N4O2/c1-27-15-16-29-22-11-14-28(17-21(22)18-9-6-10-23(27)24(18)29)12-4-5-13-30-25(31)19-7-2-3-8-20(19)26(30)32/h6,9-10,19-22H,2-5,7-8,11-17H2,1H3/t19-,20+,21-,22-/m0/s1
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| InChIKey |
SAVMLHSMVPTFGK-LRSLUSHPSA-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: PT00939, 5-hydroxytryptamine receptor 2C
Protein ID: PT00957, D(2) dopamine receptor