General Information of the Compound
| Compound ID |
CP0530874
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| Compound Name |
1-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride
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| Structure |
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| Formula |
C31H28ClN5O3S2
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| Molecular Weight |
618.184
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| Canonical SMILES |
Cl.CC1=CC(=O)N(Nc2nc(nc3sc(c(C)c23)-c2ccc(OCCNCc3ccccc3)cc2)-c2cccs2)C1=O
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| InChI |
InChI=1S/C31H27N5O3S2.ClH/c1-19-17-25(37)36(31(19)38)35-29-26-20(2)27(41-30(26)34-28(33-29)24-9-6-16-40-24)22-10-12-23(13-11-22)39-15-14-32-18-21-7-4-3-5-8-21;/h3-13,16-17,32H,14-15,18H2,1-2H3,(H,33,34,35);1H
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| InChIKey |
BXZSDODQTBHLDB-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