General Information of the Compound
| Compound ID |
CP0117265
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| Compound Name |
(Cis)3-[4-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-butyl]-1H-benzo[4,5]thieno[3,2-d]pyrimidine-2,4-dione
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| Structure |
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| Formula |
C27H29N3O3S
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| Molecular Weight |
475.614
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| Canonical SMILES |
COc1cccc2C3CN(CCCCn4c(=O)[nH]c5c6ccccc6sc5c4=O)CC3CCc12
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| InChI |
InChI=1S/C27H29N3O3S/c1-33-22-9-6-8-18-19(22)12-11-17-15-29(16-21(17)18)13-4-5-14-30-26(31)25-24(28-27(30)32)20-7-2-3-10-23(20)34-25/h2-3,6-10,17,21H,4-5,11-16H2,1H3,(H,28,32)
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| InChIKey |
PJUNYVKXGHDWBR-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