General Information of the Compound
| Compound ID |
CP0398563
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| Compound Name |
2-((S)-6-chloro-1'-((3S,4R)-4-(2,4-difluorophenyl)-1-(pentan-3-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 |
C33H40ClF2N3O2
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| Molecular Weight |
584.151
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| Canonical SMILES |
CCC(CC)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/C33H40ClF2N3O2/c1-6-22(7-2)39-17-25(23-9-8-21(35)15-29(23)36)26(18-39)31(40)38-12-10-33(11-13-38)27-16-28(34)20(3)14-24(27)30(41-33)32(4,5)19-37/h8-9,14-16,22,25-26,30H,6-7,10-13,17-18H2,1-5H3/t25-,26+,30-/m0/s1
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| InChIKey |
ZXZJSVKKBYHDOA-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
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT02174, Melatonin receptor type 1B