3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
AlkaPlorer ID: AK250616
Synonym: None
IUPAC Name: 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
Structure
SMILES: CCC(NC(=O)NC1=NN=C(C(F)(F)F)S1)(C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)
InChIKey: QFLKFRPNISNYBS-UHFFFAOYSA-N
Reference
Induction of Quinone Reductase by Withanolides
PubChem CID: 659822
SuperNatural Ⅲ: SN0303967
COCONUT: CNP0054845
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 390.231
TPSA？: 66.91
MolLogP？: 3.9518
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus subtilis | 4'-phosphopantetheinyl transferase ffp | Potency | 63095.7 | nM | None |
| Equus caballus | Ferritin light chain | Potency | 17782.8 | nM | None |
| Homo sapiens | Ataxin-2 | Potency | 31622.8 | nM | None |
| Homo sapiens | ATPase family AAA domain-containing protein 5 | Potency | 23109.3 | nM | None |
| Homo sapiens | DNA-(apurinic or apyrimidinic site) lyase | Potency | 35.5 | nM | None |
| Homo sapiens | Galanin receptor 3 | IC50 | 3325.0 | nM | None |
| Homo sapiens | Geminin | Potency | 4109.5 | nM | None |
| Homo sapiens | Geminin | Potency | 6513.1 | nM | None |
| Homo sapiens | Glucagon-like peptide 1 receptor | Potency | 1122.0 | nM | None |
| Homo sapiens | Glycoprotein hormones alpha chain | Potency | 3548.1 | nM | None |
| Homo sapiens | Guanine nucleotide-binding protein G(s), subunit alpha | Potency | 4466.8 | nM | None |
| Homo sapiens | HEK293 | AC50 | 7240.0 | nM | None |
| Homo sapiens | HEK293 | Potency | 7079.5 | nM | None |
| Homo sapiens | Histone acetyltransferase GCN5 | Potency | 891.3 | nM | None |
| Homo sapiens | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Potency | 8912.5 | nM | None |
| Homo sapiens | Huntingtin | Potency | 1584.9 | nM | None |
| Homo sapiens | Hypoxia-inducible factor 1 alpha | Potency | 631.0 | nM | None |
| Homo sapiens | Isocitrate dehydrogenase [NADP] cytoplasmic | Potency | 3264.3 | nM | None |
| Homo sapiens | Lysosomal alpha-glucosidase | Potency | 12589.3 | nM | None |
| Homo sapiens | Mothers against decapentaplegic homolog 3 | Potency | 7943.3 | nM | None |
| Homo sapiens | Niemann-Pick C1 protein | Potency | 3981.1 | nM | None |
| Homo sapiens | Nuclear factor erythroid 2-related factor 2 | Potency | 3662.6 | nM | None |
| Homo sapiens | Parathyroid hormone receptor | Potency | 22387.2 | nM | None |
| Homo sapiens | Prelamin-A/C | Potency | 7943.3 | nM | None |
| Homo sapiens | Ras-related protein Rab-9A | Potency | 3162.3 | nM | None |
| Homo sapiens | Sphingosine 1-phosphate receptor Edg-5 | IC50 | 1258.0 | nM | None |
| Homo sapiens | Sphingosine 1-phosphate receptor Edg-5 | IC50 | 4770.0 | nM | None |
| Homo sapiens | Survival motor neuron protein | Potency | 2511.9 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 2310.9 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 3264.3 | nM | None |
| Homo sapiens | X-box-binding protein 1 | IC50 | 2000.0 | nM | None |
| Human herpesvirus 4 (strain B95-8) | Latent membrane protein 1 | AC50 | 9797.0 | nM | None |
| Influenza A virus | Nonstructural protein 1 | Potency | 10000.0 | nM | None |
| Mus musculus | DNA damage-inducible transcript 3 protein | IC50 | 2560.0 | nM | None |
| Mus musculus | Nuclear receptor ROR-gamma | Potency | 3548.1 | nM | None |
| Mus musculus | Nuclear receptor ROR-gamma | Potency | 5011.9 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 1651.1 | nM | None |
| Streptococcus | Streptococcus | EC50 | 3266.0 | nM | None |
| Streptococcus pyogenes serotype M1 | Streptokinase A | EC50 | 1415.0 | nM | None |
| Streptococcus sp. 'group A' | Streptococcus sp. 'group A' | EC50 | 1404.0 | nM | None |
| None | No relevant target | EC50 | 29925.0 | nM | None |
| None | Unchecked | AC50 | 4150.0 | nM | None |
| None | Unchecked | AC50 | 4230.0 | nM | None |
| None | Unchecked | AC50 | 6870.0 | nM | None |
| None | Unchecked | EC50 | 2790.0 | nM | None |
| None | Unchecked | EC50 | 3150.0 | nM | None |
| None | Unchecked | Potency | 1995.3 | nM | None |
| None | Unchecked | Potency | 2511.9 | nM | None |
| None | Unchecked | Potency | 3548.1 | nM | None |
| None | Unchecked | Potency | 3662.6 | nM | None |
| None | Unchecked | Potency | 3981.1 | nM | None |
| None | Unchecked | Potency | 4466.8 | nM | None |
| None | Unchecked | Potency | 5011.9 | nM | None |
| None | Unchecked | Potency | 7307.8 | nM | None |
| None | Unchecked | Potency | 16360.1 | nM | None |