General Information of the Compound
| Compound ID |
CP0460995
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| Compound Name |
2-[4-[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]butyl]isoindole-1,3-dione
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| Structure |
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| Formula |
C30H28N2O3S
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| Molecular Weight |
496.632
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| Canonical SMILES |
O=C1N(CCCCN2CCC(CC2)=C2c3ccsc3C(=O)Cc3ccccc23)C(=O)c2ccccc12
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| InChI |
InChI=1S/C30H28N2O3S/c33-26-19-21-7-1-2-8-22(21)27(25-13-18-36-28(25)26)20-11-16-31(17-12-20)14-5-6-15-32-29(34)23-9-3-4-10-24(23)30(32)35/h1-4,7-10,13,18H,5-6,11-12,14-17,19H2
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| InChIKey |
REKOUMNGFHDWDG-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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor