General Information of the Compound
| Compound ID |
CP0539633
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| Compound Name |
1-[(E)-4-aminobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylic acid;hydrochloride
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| Structure |
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| Formula |
C22H26ClN3O4S
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| Molecular Weight |
463.987
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| Canonical SMILES |
Cl.CN(C)S(=O)(=O)c1cccc(c1)-c1c(C)n(C\C=C\CN)c2ccc(cc12)C(O)=O
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| InChI |
InChI=1S/C22H25N3O4S.ClH/c1-15-21(16-7-6-8-18(13-16)30(28,29)24(2)3)19-14-17(22(26)27)9-10-20(19)25(15)12-5-4-11-23;/h4-10,13-14H,11-12,23H2,1-3H3,(H,26,27);1H/b5-4+;
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| InChIKey |
BTMSFFVTGUSLDQ-FXRZFVDSSA-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