General Information of the Compound
| Compound ID |
CP0496039
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| Compound Name |
N-benzyl-10-(4-bromophenyl)sulfonyl-N-ethyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
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| Structure |
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| Formula |
C22H18BrN5O2S2
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| Molecular Weight |
528.457
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| Canonical SMILES |
CCN(Cc1ccccc1)c1nc2c(nnn2c2ccsc12)S(=O)(=O)c1ccc(Br)cc1
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| InChI |
InChI=1S/C22H18BrN5O2S2/c1-2-27(14-15-6-4-3-5-7-15)20-19-18(12-13-31-19)28-21(24-20)22(25-26-28)32(29,30)17-10-8-16(23)9-11-17/h3-13H,2,14H2,1H3
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| InChIKey |
XEMYHQOJDJQOPH-UHFFFAOYSA-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