General Information of the Compound
| Compound ID |
CP0470543
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| Compound Name |
2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone
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| Structure |
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| Formula |
C29H35N3O3S
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| Molecular Weight |
505.684
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| Canonical SMILES |
C[C@@H]1CCCN1CCCOc1ccc(cc1)C(=O)CN1CCN(CC1)C(=O)c1cc2ccccc2s1
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| InChI |
InChI=1S/C29H35N3O3S/c1-22-6-4-13-31(22)14-5-19-35-25-11-9-23(10-12-25)26(33)21-30-15-17-32(18-16-30)29(34)28-20-24-7-2-3-8-27(24)36-28/h2-3,7-12,20,22H,4-6,13-19,21H2,1H3/t22-/m1/s1
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| InChIKey |
BJZLZNTUAFMKOC-JOCHJYFZSA-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: PT01194, Histamine H3 receptor
Protein ID: PT01173, Histamine H3 receptor