General Information of the Compound
| Compound ID |
CP0401729
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| Compound Name |
(S)-(6-chloro-3-(2-(ethylamino)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 |
C34H44ClF2N3O3
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| Molecular Weight |
616.193
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| Canonical SMILES |
CCNC(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/C34H44ClF2N3O3/c1-5-38-33(3,4)31-25-16-21(2)29(35)18-28(25)34(43-31)10-12-39(13-11-34)32(41)27-20-40(23-8-14-42-15-9-23)19-26(27)24-7-6-22(36)17-30(24)37/h6-7,16-18,23,26-27,31,38H,5,8-15,19-20H2,1-4H3/t26-,27+,31-/m0/s1
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| InChIKey |
OAXZWFIAYWRPIB-PZXMZKPCSA-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