General Information of the Compound
| Compound ID |
CP0529527
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| Compound Name |
N-[12-(2-methoxy-5-nitroanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]-2,2-dimethylpropanamide
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| Structure |
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| Formula |
C21H23N5O4S2
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| Molecular Weight |
473.58
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| Canonical SMILES |
COc1ccc(cc1Nc1nc-2c(CCCc3nc(NC(=O)C(C)(C)C)sc-23)s1)[N+]([O-])=O
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| InChI |
InChI=1S/C21H23N5O4S2/c1-21(2,3)18(27)25-20-22-12-6-5-7-15-16(17(12)32-20)24-19(31-15)23-13-10-11(26(28)29)8-9-14(13)30-4/h8-10H,5-7H2,1-4H3,(H,23,24)(H,22,25,27)
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| InChIKey |
NZNGELYYYGAKQQ-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