General Information of the Compound
| Compound ID |
CP0490048
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| Compound Name |
5-methyl-6,11-dioxo-N-(2-thiophen-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
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| Structure |
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| Formula |
C21H18N2O3S2
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| Molecular Weight |
410.52
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| Canonical SMILES |
CN1c2cc(ccc2[S+]([O-])c2ccccc2C1=O)C(=O)NCCc1cccs1
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| InChI |
InChI=1S/C21H18N2O3S2/c1-23-17-13-14(20(24)22-11-10-15-5-4-12-27-15)8-9-19(17)28(26)18-7-3-2-6-16(18)21(23)25/h2-9,12-13H,10-11H2,1H3,(H,22,24)
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| InChIKey |
YXLLQNMKIDBOGH-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