General Information of the Compound
| Compound ID |
CP0081691
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| Compound Name |
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-2,4-dioxo-1,2,3,4-tetrahydro-benzo[4,5]thieno[3,2-d]pyrimidine-9-carbonitrile
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| Structure |
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| Formula |
C26H24N4O3S
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| Molecular Weight |
472.57
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| Canonical SMILES |
COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c(sc6cccc(C#N)c56)c4=O)C[C@@H]3CCc12
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| InChI |
InChI=1S/C26H24N4O3S/c1-33-20-6-3-5-17-18(20)9-8-16-13-29(14-19(16)17)10-11-30-25(31)24-23(28-26(30)32)22-15(12-27)4-2-7-21(22)34-24/h2-7,16,19H,8-11,13-14H2,1H3,(H,28,32)/t16-,19+/m0/s1
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| InChIKey |
YXDRSHNCFCDNEE-QFBILLFUSA-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