General Information of the Compound
| Compound ID |
CP0547913
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| Compound Name |
1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
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| Structure |
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| Formula |
C28H36FN5O2
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| Molecular Weight |
493.627
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| Canonical SMILES |
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCCC2=O)CN1
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| InChI |
InChI=1S/C28H36FN5O2/c1-19-15-33(23(14-30-19)16-32-10-4-5-25(32)35)17-26(36)34-18-28(2,3)27-24(34)12-21(13-31-27)11-20-6-8-22(29)9-7-20/h6-9,12-13,19,23,30H,4-5,10-11,14-18H2,1-3H3/t19-,23-/m1/s1
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| InChIKey |
PLUURWYWSCCXKK-AUSIDOKSSA-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: PT01191, Baculoviral IAP repeat-containing protein 2
Protein ID: PT01001, E3 ubiquitin-protein ligase XIAP