General Information of the Compound
| Compound ID |
CP0493348
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| Compound Name |
2-((S)-6-chloro-1'-((3S,4R)-4-(2,4-difluorophenyl)-1-((tetrahydro-2H-pyran-4-yl)methyl)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 |
C34H40ClF2N3O3
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| Molecular Weight |
612.161
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| Canonical SMILES |
Cc1cc2[C@H](OC3(CCN(CC3)C(=O)[C@@H]3CN(CC4CCOCC4)C[C@H]3c3ccc(F)cc3F)c2cc1Cl)C(C)(C)C#N
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| InChI |
InChI=1S/C34H40ClF2N3O3/c1-21-14-25-28(16-29(21)35)34(43-31(25)33(2,3)20-38)8-10-40(11-9-34)32(41)27-19-39(17-22-6-12-42-13-7-22)18-26(27)24-5-4-23(36)15-30(24)37/h4-5,14-16,22,26-27,31H,6-13,17-19H2,1-3H3/t26-,27+,31-/m0/s1
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| InChIKey |
JXKLEENGOVSQKK-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
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT02174, Melatonin receptor type 1B