General Information of the Compound
| Compound ID |
CP0178031
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| Compound Name |
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide
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| Structure |
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| Formula |
C27H31N9O2S
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| Molecular Weight |
545.673
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| Canonical SMILES |
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCCC4)cc3)nn3cccc23)n[nH]1
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| InChI |
InChI=1S/C27H31N9O2S/c1-18-15-23(32-31-18)29-25-22-5-4-13-36(22)33-27(30-25)39-21-8-6-20(7-9-21)28-24(37)17-34-14-10-19(16-34)26(38)35-11-2-3-12-35/h4-9,13,15,19H,2-3,10-12,14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m1/s1
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| InChIKey |
OPVKJVDDNDEKSB-LJQANCHMSA-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