General Information of the Compound
| Compound ID |
CP0475600
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| Compound Name |
2-[[(2R,5R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-6-fluoro-3H-isoindol-1-one
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| Structure |
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| Formula |
C31H33F3N6O2
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| Molecular Weight |
578.639
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| Canonical SMILES |
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3ccc(F)cc3C2=O)CN1
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| InChI |
InChI=1S/C31H33F3N6O2/c1-18-13-38(24(12-35-18)15-39-14-20-5-7-21(32)9-25(20)30(39)42)16-28(41)40-17-31(2,3)29-27(40)11-23(36-37-29)8-19-4-6-22(33)10-26(19)34/h4-7,9-11,18,24,35H,8,12-17H2,1-3H3/t18-,24-/m1/s1
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| InChIKey |
ROXCMZCRKWPGCG-HOYKHHGWSA-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