1-(3,5-dimethoxyphenyl)-3-({5-ethyl-1-azabicyclo[2.2.2]octan-2-yl}methyl)urea
AlkaPlorer ID: AK131422
Synonym: None
IUPAC Name: 1-(3,5-dimethoxyphenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
Structure
SMILES: CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC1=CC(OC)=CC(OC)=C1
InChI: InChI=1S/C19H29N3O3/c1-4-13-12-22-6-5-14(13)7-16(22)11-20-19(23)21-15-8-17(24-2)10-18(9-15)25-3/h8-10,13-14,16H,4-7,11-12H2,1-3H3,(H2,20,21,23)/t13-,14-,16+/m0/s1
InChIKey: HWEABZMTNUBKDF-OFQRWUPVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 347.4590000000001
TPSA？: 62.83000000000001
MolLogP？: 2.9457000000000013
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HepG2 | INHIBITION | 3.39 | % | 10.1021/acsinfecdis.9b00482 |
| Leishmania donovani | Leishmania donovani | Percent Effect | -30.84 | % | 10.6019/CHEMBL3988442 |
| Leishmania donovani (strain BPK282A1) | Methionyl-tRNA synthetase, putative | Inhibition | 12.09 | % | 10.6019/CHEMBL3988442 |
| Leishmania infantum | Histidine--tRNA ligase | Percent Effect | 22.22 | % | 10.6019/CHEMBL3988442 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | Percent Effect | 76.55 | % | 10.6019/CHEMBL3988442 |
| Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) | ClpP1P2 | Percent Effect | -9.388 | % | 10.6019/CHEMBL3988442 |
| Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) | Coenzyme A biosynthesis bifunctional protein CoaBC | Percent Effect | -17.38 | % | 10.6019/CHEMBL3988442 |
| Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) | Polyketide synthase Pks13 | Percent Effect | -1.742 | % | 10.6019/CHEMBL3988442 |
| Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) | Tryptophan--tRNA ligase | Percent Effect | -3.238 | % | 10.6019/CHEMBL3988442 |
| Plasmodium berghei | Plasmodium berghei | INHIBITION | 24.86 | % | 10.1021/acsinfecdis.9b00482 |
| Plasmodium berghei | Plasmodium berghei | INHIBITION | 26.3 | % | 10.1021/acsinfecdis.9b00482 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 534.95 | nM | 10.6019/CHEMBL3988442 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 761.54 | nM | 10.6019/CHEMBL3988442 |
| Plasmodium falciparum | Plasmodium falciparum | INHIBITION | 1.1 | % | 10.1021/acsinfecdis.9b00482 |
| Plasmodium falciparum | Plasmodium falciparum | INHIBITION | 63.8 | % | 10.1021/acsinfecdis.9b00482 |
| Plasmodium falciparum | Plasmodium falciparum | Percent Effect | 63.7 | % | 10.6019/CHEMBL3988442 |
| Plasmodium falciparum (isolate 3D7) | Lysine--tRNA ligase | Percent Effect | 4.66 | % | 10.6019/CHEMBL3988442 |
| Trypanosoma brucei | Trypanosoma brucei | Percent Effect | 0.9898 | % | 10.6019/CHEMBL3988442 |
| Trypanosoma cruzi | Trypanosoma cruzi | Percent Effect | -183.66 | % | 10.6019/CHEMBL3988442 |
| Trypanosoma cruzi (strain CL Brener) | Histidine--tRNA ligase | Percent Effect | 16.83 | % | 10.6019/CHEMBL3988442 |
| Wolbachia pipientis | Wolbachia pipientis | Percent Effect | -7.573 | % | 10.6019/CHEMBL3988442 |
| None | Unchecked | IC50 | 50118.72 | nM | 10.6019/CHEMBL3988442 |
| None | Unchecked | Inhibition | 0.4198 | % | 10.6019/CHEMBL3507680 |
| None | Unchecked | Percent Effect | 1.725 | % | 10.6019/CHEMBL3988442 |
| None | Unchecked | Percent Effect | 5.904 | % | 10.6019/CHEMBL3988442 |
| None | Unchecked | Percent Effect | 28.18 | % | 10.6019/CHEMBL3988442 |
| None | Unchecked | Percent Effect | 42.18 | % | 10.6019/CHEMBL3988442 |