Picrolonic acid
AlkaPlorer ID: AK483346
Synonym: None
IUPAC Name: 5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
Structure
SMILES: CC1=NN(C2=CC=C([N+](=O)[O-])C=C2)C(=O)C1[N+](=O)[O-]
InChI: InChI=1S/C10H8N4O5/c1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h2-5,9H,1H3
InChIKey: OVFUUSPKWADLNJ-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 264.197
TPSA？: 118.95000000000002
MolLogP？: 0.9626
Number of H-Donors: 0
Number of H-Acceptors: 6
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Aldehyde dehydrogenase 1A1 | Potency | 19952.6 | nM | None |
| Homo sapiens | Menin/Histone-lysine N-methyltransferase MLL | Potency | 25118.9 | nM | None |
| Homo sapiens | Microtubule-associated protein tau | Potency | 12589.3 | nM | None |
| Homo sapiens | Microtubule-associated protein tau | Potency | 25118.9 | nM | None |
| Homo sapiens | Vitamin D receptor | Potency | 39810.7 | nM | None |
| Photuris pennsylvanica | Luciferase | Potency | 10000.0 | nM | None |
| None | ADMET | Ratio | 27.3 | None | 10.1016/j.bmcl.2016.06.071 |
| None | Unchecked | Potency | 35481.3 | nM | None |