General Information of the Compound
| Compound ID |
CP0304621
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| Compound Name |
3-({7-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)propan-1-ol
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| Structure |
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| Formula |
C12H12N6O4S2
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| Molecular Weight |
368.4
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| Canonical SMILES |
Cc1nnc(Sc2cc(NCCCO)c([N+]([O-])=O)c3nonc23)s1
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| InChI |
InChI=1S/C12H12N6O4S2/c1-6-14-15-12(23-6)24-8-5-7(13-3-2-4-19)11(18(20)21)10-9(8)16-22-17-10/h5,13,19H,2-4H2,1H3
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| InChIKey |
PIMYSBWAQQENMR-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
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06172, Mothers against decapentaplegic homolog 3