General Information of the Compound
| Compound ID |
CP0416215
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| Compound Name |
(3aS,7aR)-2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
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| Structure |
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| Formula |
C25H34N4O2
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| Molecular Weight |
422.573
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| Canonical SMILES |
CN1CCN2[C@H]3CCN(CCCN4C(=O)[C@H]5CCCC[C@H]5C4=O)C[C@H]3c3cccc1c23
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| InChI |
InChI=1S/C25H34N4O2/c1-26-14-15-28-21-10-13-27(16-20(21)17-8-4-9-22(26)23(17)28)11-5-12-29-24(30)18-6-2-3-7-19(18)25(29)31/h4,8-9,18-21H,2-3,5-7,10-16H2,1H3/t18-,19+,20-,21-/m0/s1
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| InChIKey |
VDIYIRDGLOQARY-WOZUAGRISA-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: PT00957, D(2) dopamine receptor