General Information of the Compound
| Compound ID |
CP0474437
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| Compound Name |
1-[(6S)-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-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 |
C18H15BrN4O2S2
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| Molecular Weight |
463.382
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| Canonical SMILES |
CCC(=O)N1[C@@H](Oc2nc(SC)nnc2-c2ccccc12)c1ccc(Br)s1
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| InChI |
InChI=1S/C18H15BrN4O2S2/c1-3-14(24)23-11-7-5-4-6-10(11)15-16(20-18(26-2)22-21-15)25-17(23)12-8-9-13(19)27-12/h4-9,17H,3H2,1-2H3/t17-/m0/s1
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| InChIKey |
IMJPNKPWNPNBGD-KRWDZBQOSA-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