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4-((2-(allyloxy)-3-methoxybenzyl)amino)-4H-1,2,4-triazol-3-ol ID: ALA5281818
Chembl Id: CHEMBL5281818
Max Phase: Preclinical
Molecular Formula: C13H16N4O3
Molecular Weight: 276.30
Associated Items:
Names and Identifiers Canonical SMILES: C=CCOc1c(CNn2cnnc2O)cccc1OC
Standard InChI: InChI=1S/C13H16N4O3/c1-3-7-20-12-10(5-4-6-11(12)19-2)8-15-17-9-14-16-13(17)18/h3-6,9,15H,1,7-8H2,2H3,(H,16,18)
Standard InChI Key: ULWYKBXMZDRYQX-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 276.30Molecular Weight (Monoisotopic): 276.1222AlogP: 1.30#Rotatable Bonds: 7Polar Surface Area: 81.43Molecular Species: ACIDHBA: 7HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 6.35CX Basic pKa: 1.30CX LogP: 0.67CX LogD: -0.32Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.74Np Likeness Score: -0.99
References 1. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J.. (2021) Pharmacological inhibition of KDM5A for cancer treatment., 226 [PMID:34555614 ] [10.1016/j.ejmech.2021.113855 ]