General Information of the Compound
| Compound ID |
CP0401548
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| Compound Name |
1-methyl-5-(2-oxo-5-propyl-5-(thiophen-2-yl)-1,2,3,5-tetrahydrobenzo[e][1,4]oxazepin-7-yl)-1H-pyrrole-2-carbonitrile
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| Structure |
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| Formula |
C22H21N3O2S
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| Molecular Weight |
391.496
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| Canonical SMILES |
CCCC1(OCC(=O)Nc2ccc(cc12)-c1ccc(C#N)n1C)c1cccs1
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| InChI |
InChI=1S/C22H21N3O2S/c1-3-10-22(20-5-4-11-28-20)17-12-15(19-9-7-16(13-23)25(19)2)6-8-18(17)24-21(26)14-27-22/h4-9,11-12H,3,10,14H2,1-2H3,(H,24,26)
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| InChIKey |
XTAROWJGVVZCKA-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