General Information of the Compound
| Compound ID |
CP0461171
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| Compound Name |
1-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-3-(thiophen-2-ylmethyl)benzimidazol-2-one
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| Structure |
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| Formula |
C31H39N3O3S
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| Molecular Weight |
533.738
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| Canonical SMILES |
COc1ccc(C)c(OC(CCN2CCC(CC2)n2c3ccccc3n(Cc3cccs3)c2=O)C(C)C)c1
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| InChI |
InChI=1S/C31H39N3O3S/c1-22(2)29(37-30-20-25(36-4)12-11-23(30)3)15-18-32-16-13-24(14-17-32)34-28-10-6-5-9-27(28)33(31(34)35)21-26-8-7-19-38-26/h5-12,19-20,22,24,29H,13-18,21H2,1-4H3
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| InChIKey |
ACRZXWBNBSPSQH-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: PT01515, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor