General Information of the Compound
| Compound ID |
CP0374637
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| Compound Name |
4-Amino-5-chloro-2-methoxy-benzoic acid 2-{4-[(7-nitro-benzo[1,2,5]oxadiazol-4-ylamino)-methyl]-piperidin-1-yl}-ethyl ester
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| Structure |
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| Formula |
C22H25ClN6O6
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| Molecular Weight |
504.931
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| Canonical SMILES |
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNc2ccc([N+]([O-])=O)c3n[o+][n-]c23)CC1
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| InChI |
InChI=1S/C22H25ClN6O6/c1-33-19-11-16(24)15(23)10-14(19)22(30)34-9-8-28-6-4-13(5-7-28)12-25-17-2-3-18(29(31)32)21-20(17)26-35-27-21/h2-3,10-11,13,25H,4-9,12,24H2,1H3
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| InChIKey |
ZPWPLRROIGBSKT-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