General Information of the Compound
| Compound ID |
CP0449475
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| Compound Name |
N-[2-[2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
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| Structure |
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| Formula |
C26H31N7O3S
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| Molecular Weight |
521.647
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| Canonical SMILES |
COc1ccc(cc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C)CC1
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| InChI |
InChI=1S/C26H31N7O3S/c1-30-13-15-32(16-14-30)19-10-12-25(36-3)22(17-19)28-26-27-18-20-9-11-24(33(20)29-26)21-7-5-6-8-23(21)31(2)37(4,34)35/h5-12,17-18H,13-16H2,1-4H3,(H,28,29)
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| InChIKey |
ZYOXIFIPQVURBE-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