General Information of the Compound
| Compound ID |
CP0383642
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| Compound Name |
2-((S)-6-chloro-1'-((3S,4R)-4-(2,4-difluorophenyl)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 |
C28H30ClF2N3O2
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| Molecular Weight |
514.016
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| Canonical SMILES |
Cc1cc2[C@H](OC3(CCN(CC3)C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)c2cc1Cl)C(C)(C)C#N
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| InChI |
InChI=1S/C28H30ClF2N3O2/c1-16-10-19-22(12-23(16)29)28(36-25(19)27(2,3)15-32)6-8-34(9-7-28)26(35)21-14-33-13-20(21)18-5-4-17(30)11-24(18)31/h4-5,10-12,20-21,25,33H,6-9,13-14H2,1-3H3/t20-,21+,25-/m0/s1
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| InChIKey |
RCFUEUCKJWLBKQ-BKSPAHHJSA-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