General Information of the Compound
| Compound ID |
CP0061157
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| Compound Name |
N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
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| Structure |
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| Formula |
C30H31FN6O2S
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| Molecular Weight |
558.683
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| Canonical SMILES |
COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)ncnc2cc1OCCCN1CCN(C)CC1
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| InChI |
InChI=1S/C30H31FN6O2S/c1-36-11-13-37(14-12-36)10-5-15-39-27-18-25-22(17-26(27)38-2)29(33-19-32-25)34-20-8-9-21(23(31)16-20)30-35-24-6-3-4-7-28(24)40-30/h3-4,6-9,16-19H,5,10-15H2,1-2H3,(H,32,33,34)
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| InChIKey |
ZUXFIRWLAQBCCS-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
Protein ID: PT00883, Angiopoietin-1 receptor
Protein ID: PT01223, Aurora kinase B
Protein ID: PT00922, Epidermal growth factor receptor
Protein ID: PT00925, Vascular endothelial growth factor receptor 3