General Information of the Compound
| Compound ID |
CP0251349
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| Compound Name |
7-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-2-methyl-5H-9-thia-1,4,5,7-tetraaza-fluorene-6,8-dione
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| Structure |
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| Formula |
C24H25N5O3S
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| Molecular Weight |
463.563
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| Canonical SMILES |
COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6ncc(C)nc6sc5c4=O)C[C@@H]3CCc12
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| InChI |
InChI=1S/C24H25N5O3S/c1-13-10-25-20-19-21(33-22(20)26-13)23(30)29(24(31)27-19)9-8-28-11-14-6-7-16-15(17(14)12-28)4-3-5-18(16)32-2/h3-5,10,14,17H,6-9,11-12H2,1-2H3,(H,27,31)/t14-,17+/m0/s1
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| InChIKey |
UHWMKXZEHKUXCT-WMLDXEAASA-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: PT01849, Alpha-1B adrenergic receptor
Protein ID: PT02075, Alpha-1D adrenergic receptor