1-{4-[3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]piperidin-1-yl}ethan-1-one
AlkaPlorer ID: AK078199
Synonym: None
IUPAC Name: 1-[4-[(3S)-3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
Structure
SMILES: CC(=O)N1CCC(N2CC[C@H](C3=NC4=CC(C)=CC=C4O3)C2)CC1
InChI: InChI=1S/C19H25N3O2/c1-13-3-4-18-17(11-13)20-19(24-18)15-5-8-22(12-15)16-6-9-21(10-7-16)14(2)23/h3-4,11,15-16H,5-10,12H2,1-2H3/t15-/m0/s1
InChIKey: UCGUIIUUKGUZRY-HNNXBMFYSA-N
Reference
Marine natural products: metabolites of marine algae and herbivorous marine molluscs
PubChem CID: 45784203
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 327.42800000000017
TPSA？: 49.580000000000005
MolLogP？: 2.936420000000002
Number of H-Donors: 0
Number of H-Acceptors: 4
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HepG2 | INHIBITION | 2.84 | % | 10.1021/acsinfecdis.9b00482 |
| Leishmania donovani | Leishmania donovani | Percent Effect | 22.67 | % | 10.6019/CHEMBL3988442 |
| Leishmania donovani (strain BPK282A1) | Methionyl-tRNA synthetase, putative | Inhibition | 12.78 | % | 10.6019/CHEMBL3988442 |
| Leishmania infantum | Histidine--tRNA ligase | Percent Effect | 24.32 | % | 10.6019/CHEMBL3988442 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | Percent Effect | -31.32 | % | 10.6019/CHEMBL3988442 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | Percent Effect | -6.081 | % | 10.6019/CHEMBL3988442 |
| Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) | ClpP1P2 | Percent Effect | -10.19 | % | 10.6019/CHEMBL3988442 |
| Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) | Coenzyme A biosynthesis bifunctional protein CoaBC | Percent Effect | 7.662 | % | 10.6019/CHEMBL3988442 |
| Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) | Polyketide synthase Pks13 | Percent Effect | -25.97 | % | 10.6019/CHEMBL3988442 |
| Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) | Tryptophan--tRNA ligase | Percent Effect | -2.517 | % | 10.6019/CHEMBL3988442 |
| Plasmodium berghei | Plasmodium berghei | INHIBITION | -14.4 | % | 10.1021/acsinfecdis.9b00482 |
| Plasmodium berghei | Plasmodium berghei | INHIBITION | -11.23 | % | 10.1021/acsinfecdis.9b00482 |
| Plasmodium falciparum | Plasmodium falciparum | INHIBITION | 1.21 | % | 10.1021/acsinfecdis.9b00482 |
| Plasmodium falciparum (isolate 3D7) | Lysine--tRNA ligase | Percent Effect | 8.495 | % | 10.6019/CHEMBL3988442 |
| Trypanosoma brucei | Trypanosoma brucei | Percent Effect | -0.7229 | % | 10.6019/CHEMBL3988442 |
| Trypanosoma cruzi | Trypanosoma cruzi | Percent Effect | -142.63 | % | 10.6019/CHEMBL3988442 |
| Trypanosoma cruzi (strain CL Brener) | Histidine--tRNA ligase | Percent Effect | -0.4975 | % | 10.6019/CHEMBL3988442 |
| Wolbachia pipientis | Wolbachia pipientis | Percent Effect | -0.1678 | % | 10.6019/CHEMBL3988442 |
| None | Unchecked | Inhibition | -1.071 | % | 10.6019/CHEMBL3507680 |
| None | Unchecked | Percent Effect | -3.023 | % | 10.6019/CHEMBL3988442 |
| None | Unchecked | Percent Effect | 14.6 | % | 10.6019/CHEMBL3988442 |
| None | Unchecked | Percent Effect | 14.98 | % | 10.6019/CHEMBL3988442 |
| None | Unchecked | Percent Effect | 20.35 | % | 10.6019/CHEMBL3988442 |