General Information of the Compound
| Compound ID |
CP0473711
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| Compound Name |
1-[(6S)-3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
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| Structure |
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| Formula |
C20H21N5O2S
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| Molecular Weight |
395.488
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| Canonical SMILES |
CCSc1nnc-2c(O[C@H](N(C(=O)CC)c3ccccc-23)c2cccn2C)n1
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| InChI |
InChI=1S/C20H21N5O2S/c1-4-16(26)25-14-10-7-6-9-13(14)17-18(21-20(23-22-17)28-5-2)27-19(25)15-11-8-12-24(15)3/h6-12,19H,4-5H2,1-3H3/t19-/m0/s1
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| InChIKey |
ZQOKIPNOMBSMFP-IBGZPJMESA-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