General Information of the Compound
| Compound ID |
CP0952942
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| Compound Name |
1-[4-(5-{2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl}-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]cyclopropane-1-carboxylic acid
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| Formula |
C31H26F3N3O3
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| Molecular Weight |
545.561
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| Canonical SMILES |
C[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5ccc(C6(C(=O)O)CC6)cc5)c4c3)cc(C(F)(F)F)c2C1=O
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| InChI |
InChI=1S/C31H26F3N3O3/c1-16(17-2-3-17)37-15-21-10-19(12-25(31(32,33)34)26(21)28(37)38)20-11-23-24(14-36-27(23)35-13-20)18-4-6-22(7-5-18)30(8-9-30)29(39)40/h4-7,10-14,16-17H,2-3,8-9,15H2,1H3,(H,35,36)(H,39,40)/t16-/m0/s1
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| InChIKey |
OPIVQHLZXOHZJD-INIZCTEOSA-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