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1-(4-fluorobenzyl)-3-(3-(5-methyl-1H-imidazol-1-yl)propyl)-1-(3-methyl-1H-indazol-6-yl)urea ID: ALA5269831
Chembl Id: CHEMBL5269831
Max Phase: Preclinical
Molecular Formula: C23H25FN6O
Molecular Weight: 420.49
Associated Items:
Names and Identifiers Canonical SMILES: Cc1n[nH]c2cc(N(Cc3ccc(F)cc3)C(=O)NCCCn3cncc3C)ccc12
Standard InChI: InChI=1S/C23H25FN6O/c1-16-13-25-15-29(16)11-3-10-26-23(31)30(14-18-4-6-19(24)7-5-18)20-8-9-21-17(2)27-28-22(21)12-20/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,26,31)(H,27,28)
Standard InChI Key: NCHAUVAOYPJJBW-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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: 420.49Molecular Weight (Monoisotopic): 420.2074AlogP: 4.32#Rotatable Bonds: 7Polar Surface Area: 78.84Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 7.33CX LogP: 2.45CX LogD: 2.27Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.44Np Likeness Score: -1.92
References 1. Van Manh N, Hoang VH, Ngo VTH, Kang S, Jeong JJ, Ha HJ, Kim H, Kim YH, Ann J, Lee J.. (2022) Discovery of potent indazole-based human glutaminyl cyclase (QC) inhibitors as Anti-Alzheimer's disease agents., 244 [PMID:36265279 ] [10.1016/j.ejmech.2022.114837 ]
