2-{[(1-cyclobutyl-4-fluoropyrrolidin-3-yl)oxy]methyl}-5,6-dimethyl-1H-1,3-benzodiazole
AlkaPlorer ID: AK095064
Synonym: None
IUPAC Name: 2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
Structure
SMILES: CC1=CC2=C(C=C1C)NC(CO[C@H]1CN(C3CCC3)C[C@H]1F)=N2
InChI: InChI=1S/C18H24FN3O/c1-11-6-15-16(7-12(11)2)21-18(20-15)10-23-17-9-22(8-14(17)19)13-4-3-5-13/h6-7,13-14,17H,3-5,8-10H2,1-2H3,(H,20,21)/t14-,17+/m1/s1
InChIKey: MHXJOKVOQNSTET-PBHICJAKSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 317.408
TPSA？: 41.15
MolLogP？: 3.2711400000000017
Number of H-Donors: 1
Number of H-Acceptors: 3
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HepG2 | INHIBITION | 1.56 | % | 10.1021/acsinfecdis.9b00482 |
| Leishmania donovani | Leishmania donovani | Percent Effect | 3.508 | % | 10.6019/CHEMBL3988442 |
| Leishmania donovani (strain BPK282A1) | Methionyl-tRNA synthetase, putative | Inhibition | 9.831 | % | 10.6019/CHEMBL3988442 |
| Leishmania infantum | Histidine--tRNA ligase | Percent Effect | 9.459 | % | 10.6019/CHEMBL3988442 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | Percent Effect | -13.28 | % | 10.6019/CHEMBL3988442 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | Percent Effect | 16.86 | % | 10.6019/CHEMBL3988442 |
| Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) | ClpP1P2 | Percent Effect | -11.84 | % | 10.6019/CHEMBL3988442 |
| Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) | Coenzyme A biosynthesis bifunctional protein CoaBC | Percent Effect | 14.35 | % | 10.6019/CHEMBL3988442 |
| Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) | Polyketide synthase Pks13 | Percent Effect | -13.47 | % | 10.6019/CHEMBL3988442 |
| Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) | Tryptophan--tRNA ligase | Percent Effect | -4.628 | % | 10.6019/CHEMBL3988442 |
| Plasmodium berghei | Plasmodium berghei | INHIBITION | 35.1 | % | 10.1021/acsinfecdis.9b00482 |
| Plasmodium berghei | Plasmodium berghei | INHIBITION | 46.17 | % | 10.1021/acsinfecdis.9b00482 |
| Plasmodium falciparum | Plasmodium falciparum | INHIBITION | -33.4 | % | 10.1021/acsinfecdis.9b00482 |
| Plasmodium falciparum | Plasmodium falciparum | INHIBITION | 1.13 | % | 10.1021/acsinfecdis.9b00482 |
| Plasmodium falciparum | Plasmodium falciparum | Percent Effect | -34.71 | % | 10.6019/CHEMBL3988442 |
| Plasmodium falciparum (isolate 3D7) | Lysine--tRNA ligase | Percent Effect | -0.9079 | % | 10.6019/CHEMBL3988442 |
| Trypanosoma brucei | Trypanosoma brucei | Percent Effect | 0.7824 | % | 10.6019/CHEMBL3988442 |
| Trypanosoma cruzi | Trypanosoma cruzi | Percent Effect | -99.7 | % | 10.6019/CHEMBL3988442 |
| Trypanosoma cruzi (strain CL Brener) | Histidine--tRNA ligase | Percent Effect | 9.783 | % | 10.6019/CHEMBL3988442 |
| Wolbachia pipientis | Wolbachia pipientis | Percent Effect | -5.771 | % | 10.6019/CHEMBL3988442 |
| None | Unchecked | Inhibition | -2.006 | % | 10.6019/CHEMBL3507680 |
| None | Unchecked | Percent Effect | 2.863 | % | 10.6019/CHEMBL3988442 |
| None | Unchecked | Percent Effect | 15.5 | % | 10.6019/CHEMBL3988442 |
| None | Unchecked | Percent Effect | 23.03 | % | 10.6019/CHEMBL3988442 |
| None | Unchecked | Percent Effect | 32.91 | % | 10.6019/CHEMBL3988442 |