General Information of the Compound
| Compound ID |
CP0315665
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| Compound Name |
2-methyl-N-[(3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidin-3-yl]propanamide
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| Structure |
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| Formula |
C26H31N9O2S
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| Molecular Weight |
533.662
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| Canonical SMILES |
CC(C)C(=O)N[C@@H]1CCN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C1
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| InChI |
InChI=1S/C26H31N9O2S/c1-16(2)25(37)28-19-10-12-34(14-19)15-23(36)27-18-6-8-20(9-7-18)38-26-30-24(21-5-4-11-35(21)33-26)29-22-13-17(3)31-32-22/h4-9,11,13,16,19H,10,12,14-15H2,1-3H3,(H,27,36)(H,28,37)(H2,29,30,31,32,33)/t19-/m1/s1
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| InChIKey |
SYOBTEQVKWAJIS-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