General Information of the Compound
| Compound ID |
CP0487086
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| Compound Name |
(S)-(6-chloro-3-(2-(3,3-difluoropyrrolidin-1-yl)propan-2-yl)-5-methyl-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 |
C36H44ClF4N3O3
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| Molecular Weight |
678.211
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| Canonical SMILES |
Cc1cc2[C@H](OC3(CCN(CC3)C(=O)[C@@H]3CN(C[C@H]3c3ccc(F)cc3F)C3CCOCC3)c2cc1Cl)C(C)(C)N1CCC(F)(F)C1
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| InChI |
InChI=1S/C36H44ClF4N3O3/c1-22-16-26-29(18-30(22)37)35(47-32(26)34(2,3)44-13-10-36(40,41)21-44)8-11-42(12-9-35)33(45)28-20-43(24-6-14-46-15-7-24)19-27(28)25-5-4-23(38)17-31(25)39/h4-5,16-18,24,27-28,32H,6-15,19-21H2,1-3H3/t27-,28+,32-/m0/s1
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| InChIKey |
XFXXFTJQZRTTAK-NGKQEFFVSA-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