General Information of the Compound
| Compound ID |
CP0398564
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| Compound Name |
2-((3S)-6-chloro-1'-((3S,4R)-4-(2,4-difluorophenyl)-1-(1-methoxypropan-2-yl)pyrrolidine-3-carbonyl)-5-methyl-3H-spiro[isobenzofuran-1,4'-piperidine]-3-yl)-2-methylpropanenitrile
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| Structure |
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| Formula |
C32H38ClF2N3O3
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| Molecular Weight |
586.123
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| Canonical SMILES |
COCC(C)N1C[C@H]([C@@H](C1)c1ccc(F)cc1F)C(=O)N1CCC2(CC1)O[C@@H](c1cc(C)c(Cl)cc21)C(C)(C)C#N
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| InChI |
InChI=1S/C32H38ClF2N3O3/c1-19-12-23-26(14-27(19)33)32(41-29(23)31(3,4)18-36)8-10-37(11-9-32)30(39)25-16-38(20(2)17-40-5)15-24(25)22-7-6-21(34)13-28(22)35/h6-7,12-14,20,24-25,29H,8-11,15-17H2,1-5H3/t20?,24-,25+,29-/m0/s1
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| InChIKey |
DSVBYGCIHQONRH-SPQMHFOWSA-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
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT02174, Melatonin receptor type 1B