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Dihydroquinidine

AlkaPlorer ID: AK004928

Synonym: None

IUPAC Name: (S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol

Structure

SMILES: CCC1CN2CCC1CC2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O

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InChI: InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13?,14?,19?,20-/m0/s1

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InChIKey: LJOQGZACKSYWCH-LHFMAAMQSA-N

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Properties Information

Molecule Weight: 326.44000000000005

TPSA？: 45.59

MolLogP？: 3.397200000000002

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 15-hydroxyprostaglandin dehydrogenase [NAD+] Potency 31622.8 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 39810.7 nM None
Homo sapiens Cytochrome P450 2D6 Ki 66.0 nM 10.1021/jm00061a004
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 19952.6 nM None
Homo sapiens Huh-7 CC50 96000.0 nM 10.1073/pnas.0802982105
Homo sapiens Lysine-specific demethylase 4D-like Potency 22387.2 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 20596.2 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 29092.9 nM None
Plasmodium falciparum Plasmodium falciparum EC50 25.71 nM 10.1073/pnas.0802982105
Plasmodium falciparum Plasmodium falciparum EC50 27.33 nM 10.1073/pnas.0802982105
None ADMET CL 4.2 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET MRT 11.0 hr 10.1124/dmd.108.020479
None ADMET T1/2 5.7 hr 10.1124/dmd.108.020479
None ADMET Vdss 2.8 L.kg-1 10.1124/dmd.108.020479
None NON-PROTEIN TARGET Fu 0.22 None 10.1124/dmd.108.020479
None Unchecked IFI nan % 10.1073/pnas.0802982105
None Unchecked Potency 11220.2 nM None
None Unchecked Potency 19952.6 nM None

Metabolism Information