General Information of the Compound
| Compound ID |
CP0480949
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| Compound Name |
(11S)-N-[(1R)-1-(4-bromophenyl)ethyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
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| Structure |
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| Formula |
C24H21BrN2O3S
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| Molecular Weight |
497.414
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| Canonical SMILES |
CCN1c2cc(ccc2[S@@+]([O-])c2ccccc2C1=O)C(=O)N[C@H](C)c1ccc(Br)cc1
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| InChI |
InChI=1S/C24H21BrN2O3S/c1-3-27-20-14-17(23(28)26-15(2)16-8-11-18(25)12-9-16)10-13-22(20)31(30)21-7-5-4-6-19(21)24(27)29/h4-15H,3H2,1-2H3,(H,26,28)/t15-,31+/m1/s1
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| InChIKey |
PGBIKSUFINVTHD-QLCIJSRNSA-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