General Information of the Compound
Compound ID |
CP0411822
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Compound Name |
methyl 3-[4-[2-(3,4-dichlorophenyl)acetyl]-5-(3-hydroxypyrrolidin-1-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-oxopropanoate
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Structure |
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Formula |
C24H31Cl2N3O5
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Molecular Weight |
512.434
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Canonical SMILES |
COC(=O)CC(=O)N1CCN(C2C(CCCC12)N1CCC(O)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
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InChI |
InChI=1S/C24H31Cl2N3O5/c1-34-23(33)13-22(32)28-9-10-29(21(31)12-15-5-6-17(25)18(26)11-15)24-19(3-2-4-20(24)28)27-8-7-16(30)14-27/h5-6,11,16,19-20,24,30H,2-4,7-10,12-14H2,1H3
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InChIKey |
UCUBPXJOIVMFGZ-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor