General Information of the Compound
| Compound ID |
CP0334912
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| Compound Name |
7-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-5H-9-thia-1,3,5,7-tetraaza-fluorene-6,8-dione
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| Structure |
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| Formula |
C23H23N5O3S
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| Molecular Weight |
449.536
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| Canonical SMILES |
COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6cncnc6sc5c4=O)C[C@@H]3CCc12
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| InChI |
InChI=1S/C23H23N5O3S/c1-31-18-4-2-3-14-15(18)6-5-13-10-27(11-17(13)14)7-8-28-22(29)20-19(26-23(28)30)16-9-24-12-25-21(16)32-20/h2-4,9,12-13,17H,5-8,10-11H2,1H3,(H,26,30)/t13-,17+/m0/s1
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| InChIKey |
MRHWXGAMNCRZQE-SUMWQHHRSA-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