General Information of the Compound
| Compound ID |
CP0048095
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| Compound Name |
3-[2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-[2-(1H-imidazolyl)-4-pyrimidinyl]-1-piperazinecarboxylic Acid, 1-methyl ethyl ester
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| Structure |
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| Formula |
C25H29N7O5
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| Molecular Weight |
507.551
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| Canonical SMILES |
CC(C)OC(=O)N1CCN(C(CC(=O)NCc2ccc3OCOc3c2)C1)c1ccnc(n1)-n1ccnc1
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| InChI |
InChI=1S/C25H29N7O5/c1-17(2)37-25(34)30-9-10-32(22-5-6-27-24(29-22)31-8-7-26-15-31)19(14-30)12-23(33)28-13-18-3-4-20-21(11-18)36-16-35-20/h3-8,11,15,17,19H,9-10,12-14,16H2,1-2H3,(H,28,33)
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| InChIKey |
PUXXMEUMZYBGLD-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