General Information of the Compound
| Compound ID |
CP0408548
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| Compound Name |
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluoro-2-hydroxyphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
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| Structure |
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| Formula |
C30H42FN5O3
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| Molecular Weight |
539.696
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| Canonical SMILES |
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4O)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
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| InChI |
InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-28(38)36-18-30(4,5)29-26(36)9-22(11-33-29)8-23-6-7-24(31)10-27(23)37/h6-7,9-11,19-21,25,32,37H,8,12-18H2,1-5H3/t19-,20-,21-,25-/m1/s1
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| InChIKey |
WKTKCHAHTCBUJE-QTDDQOEGSA-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