General Information of the Compound
| Compound ID |
CP0268098
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| Compound Name |
N-[2-[2-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
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| Structure |
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| Formula |
C28H35N7O4S
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| Molecular Weight |
565.7
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
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| InChI |
InChI=1S/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/m0/s1
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| InChIKey |
PYEVUJXYLLDVLP-FQEVSTJZSA-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