General Information of the Compound
| Compound ID |
CP0531005
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| Compound Name |
1-amino-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
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| Structure |
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| Formula |
C25H25N5O2S
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| Molecular Weight |
459.575
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| Canonical SMILES |
Nc1nccc2c(cccc12)S(=O)(=O)NCCNC\C=C\c1ccc(cc1)-c1cccnc1
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| InChI |
InChI=1S/C25H25N5O2S/c26-25-23-6-1-7-24(22(23)12-15-29-25)33(31,32)30-17-16-27-13-2-4-19-8-10-20(11-9-19)21-5-3-14-28-18-21/h1-12,14-15,18,27,30H,13,16-17H2,(H2,26,29)/b4-2+
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| InChIKey |
PIQJKCOOFZBKSJ-DUXPYHPUSA-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