General Information of the Compound
| Compound ID |
CP0398565
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| Compound Name |
(S)-(6-chloro-5-methyl-3-(2-(methylamino)propan-2-yl)-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-yl)((3S,4R)-4-(2,4-difluorophenyl)-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl)methanone
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| Structure |
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| Formula |
C33H42ClF2N3O3
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| Molecular Weight |
602.166
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| Canonical SMILES |
CNC(C)(C)[C@H]1OC2(CCN(CC2)C(=O)[C@@H]2CN(C[C@H]2c2ccc(F)cc2F)C2CCOCC2)c2cc(Cl)c(C)cc12
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| InChI |
InChI=1S/C33H42ClF2N3O3/c1-20-15-24-27(17-28(20)34)33(42-30(24)32(2,3)37-4)9-11-38(12-10-33)31(40)26-19-39(22-7-13-41-14-8-22)18-25(26)23-6-5-21(35)16-29(23)36/h5-6,15-17,22,25-26,30,37H,7-14,18-19H2,1-4H3/t25-,26+,30-/m0/s1
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| InChIKey |
UATRFBUIAAPMMP-MWSYKCOMSA-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