General Information of the Compound
| Compound ID |
CP0539031
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| Compound Name |
2-[3-[2-(5-acetylthiophen-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
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| Structure |
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| Formula |
C32H24FN3O3S
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| Molecular Weight |
549.627
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| Canonical SMILES |
CC(=O)c1cc(cs1)-c1cc2c(ccnc2[nH]1)-c1cccc(c1CO)-n1ccc2cc(cc(F)c2c1=O)C1CC1
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| InChI |
InChI=1S/C32H24FN3O3S/c1-17(38)29-13-21(16-40-29)27-14-24-23(7-9-34-31(24)35-27)22-3-2-4-28(25(22)15-37)36-10-8-19-11-20(18-5-6-18)12-26(33)30(19)32(36)39/h2-4,7-14,16,18,37H,5-6,15H2,1H3,(H,34,35)
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| InChIKey |
HWQLXCUPEZTLQX-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