General Information of the Compound
| Compound ID |
CP0300109
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| Compound Name |
(Cis)3-[2-(7-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-benzo[4,5]thieno[3,2-d]pyrimidine-2,4-dione
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| Structure |
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| Formula |
C25H25N3O3S
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| Molecular Weight |
447.56
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| Canonical SMILES |
COc1ccc2C3CN(CCn4c(=O)[nH]c5c6ccccc6sc5c4=O)CC3CCc2c1
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| InChI |
InChI=1S/C25H25N3O3S/c1-31-17-8-9-18-15(12-17)6-7-16-13-27(14-20(16)18)10-11-28-24(29)23-22(26-25(28)30)19-4-2-3-5-21(19)32-23/h2-5,8-9,12,16,20H,6-7,10-11,13-14H2,1H3,(H,26,30)
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| InChIKey |
SMGPPOYWLBSXLR-UHFFFAOYSA-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