2-[(5S)-5-(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-chlorophenol
AlkaPlorer ID: AK595412
Synonym: None
IUPAC Name: 2-[5-(6-bromo-4H-1,3-benzodioxin-8-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-chlorophenol
Structure
SMILES: OC1=CC=C(Cl)C=C1C1=NNC(C2=CC(Br)=CC3=C2OCOC3)C1
InChI: InChI=1S/C17H14BrClN2O3/c18-10-3-9-7-23-8-24-17(9)13(4-10)15-6-14(20-21-15)12-5-11(19)1-2-16(12)22/h1-5,15,21-22H,6-8H2
InChIKey: ZRBLHQJXXKLBFX-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 409.66700000000026
TPSA？: 63.08000000000001
MolLogP？: 4.1133000000000015
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans (strain WO-1) (Yeast) | ATP-dependent molecular chaperone HSP82 | EC50 | 160000.0 | nM | None |
| Homo sapiens | Aldehyde dehydrogenase 1A1 | Potency | 22387.2 | nM | None |
| Homo sapiens | ATPase family AAA domain-containing protein 5 | Potency | 23099.9 | nM | None |
| Homo sapiens | Beta-glucocerebrosidase | Potency | 28183.8 | nM | None |
| Homo sapiens | Glucagon-like peptide 1 receptor | Potency | 28183.8 | nM | None |
| Homo sapiens | Guanine nucleotide-binding protein G(s), subunit alpha | Potency | 7079.5 | nM | None |
| Homo sapiens | HEK293 | Potency | 35481.3 | nM | None |
| Homo sapiens | Lysine-specific demethylase 4D-like | Potency | 28183.8 | nM | None |
| Homo sapiens | Menin/Histone-lysine N-methyltransferase MLL | Potency | 10000.0 | nM | None |
| Homo sapiens | Microtubule-associated protein tau | Potency | 22387.2 | nM | None |
| Homo sapiens | Muscleblind-like protein 1 | Potency | 25118.9 | nM | None |
| Homo sapiens | Nuclear factor erythroid 2-related factor 2 | Potency | 29092.9 | nM | None |
| Homo sapiens | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Potency | 31622.8 | nM | None |
| Homo sapiens | Survival motor neuron protein | Potency | 35481.3 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 18356.4 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 29092.9 | nM | None |
| Homo sapiens | Vitamin D receptor | Potency | 6309.6 | nM | None |
| Mus musculus | Nuclear receptor ROR-gamma | Potency | 7943.3 | nM | None |
| Mus musculus | Nuclear receptor ROR-gamma | Potency | 35481.3 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 8275.3 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 14715.7 | nM | None |
| Rattus norvegicus | Thioredoxin reductase 1, cytoplasmic | Potency | 89125.1 | nM | None |
| Schistosoma mansoni | Thioredoxin glutathione reductase | Potency | 25118.9 | nM | None |
| None | Unchecked | EC50 | 38000.0 | nM | None |
| None | Unchecked | EC50 | 160000.0 | nM | None |
| None | Unchecked | Potency | 1778.3 | nM | None |
| None | Unchecked | Potency | 5623.4 | nM | None |