General Information of the Compound
| Compound ID |
CP0455395
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| Compound Name |
(+/-)-N-(3-(3H-spiro[isobenzofuran-1,4'-piperidine]-1'-yl)propyl)-2-(3,4-difluorophenyl)-N-methyl-2-(1H-1,2,4-triazol-1-yl)acetamide
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| Structure |
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| Formula |
C26H29F2N5O2
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| Molecular Weight |
481.547
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| Canonical SMILES |
CN(CCCN1CCC2(CC1)OCc1ccccc21)C(=O)C(c1ccc(F)c(F)c1)n1cncn1
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| InChI |
InChI=1S/C26H29F2N5O2/c1-31(25(34)24(33-18-29-17-30-33)19-7-8-22(27)23(28)15-19)11-4-12-32-13-9-26(10-14-32)21-6-3-2-5-20(21)16-35-26/h2-3,5-8,15,17-18,24H,4,9-14,16H2,1H3
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| InChIKey |
XXEDWUDQENPOIM-UHFFFAOYSA-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: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01027, Melanin-concentrating hormone receptor 1