General Information of the Compound
| Compound ID |
CP0522845
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| Compound Name |
[4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
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| Structure |
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| Formula |
C23H22N4O4S
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| Molecular Weight |
450.52
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| Canonical SMILES |
CCC(=O)Oc1ccc(cc1)[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC
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| InChI |
InChI=1S/C23H22N4O4S/c1-4-18(28)27-17-9-7-6-8-16(17)20-21(24-23(32-3)26-25-20)31-22(27)14-10-12-15(13-11-14)30-19(29)5-2/h6-13,22H,4-5H2,1-3H3/t22-/m0/s1
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| InChIKey |
NWUVBDQMPNOIFP-QFIPXVFZSA-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