General Information of the Compound
| Compound ID |
CP0453783
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| Compound Name |
(S)-(6-chloro-5-methyl-3-(2-(pyrrolidin-1-yl)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 |
C36H46ClF2N3O3
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| Molecular Weight |
642.231
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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)N1CCCC1
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| InChI |
InChI=1S/C36H46ClF2N3O3/c1-23-18-27-30(20-31(23)37)36(45-33(27)35(2,3)42-12-4-5-13-42)10-14-40(15-11-36)34(43)29-22-41(25-8-16-44-17-9-25)21-28(29)26-7-6-24(38)19-32(26)39/h6-7,18-20,25,28-29,33H,4-5,8-17,21-22H2,1-3H3/t28-,29+,33-/m0/s1
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| InChIKey |
GPRDPRZSQHKVGO-FBXLTAPESA-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