General Information of the Compound
| Compound ID |
CP0107696
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| Compound Name |
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-8-nitro-1H-benzo[4,5]thieno[3,2-d]pyrimidine-2,4-dione
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| Structure |
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| Formula |
C25H24N4O5S
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| Molecular Weight |
492.557
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| Canonical SMILES |
COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6cc(ccc6sc5c4=O)[N+]([O-])=O)C[C@@H]3CCc12
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| InChI |
InChI=1S/C25H24N4O5S/c1-34-20-4-2-3-16-17(20)7-5-14-12-27(13-19(14)16)9-10-28-24(30)23-22(26-25(28)31)18-11-15(29(32)33)6-8-21(18)35-23/h2-4,6,8,11,14,19H,5,7,9-10,12-13H2,1H3,(H,26,31)/t14-,19+/m0/s1
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| InChIKey |
AWELRFDLBAVQSC-IFXJQAMLSA-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