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2-(3-(2-(dimethylamino)ethoxy)phenyl)-6-methoxy-1H-naphtho[2,3-d]imidazole-4,9-dione ID: ALA5175998
Chembl Id: CHEMBL5175998
PubChem CID: 168278108
Max Phase: Preclinical
Molecular Formula: C22H21N3O4
Molecular Weight: 391.43
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc2c(c1)C(=O)c1nc(-c3cccc(OCCN(C)C)c3)[nH]c1C2=O
Standard InChI: InChI=1S/C22H21N3O4/c1-25(2)9-10-29-15-6-4-5-13(11-15)22-23-18-19(24-22)21(27)17-12-14(28-3)7-8-16(17)20(18)26/h4-8,11-12H,9-10H2,1-3H3,(H,23,24)
Standard InChI Key: SWNINJNMOFYJAM-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: 391.43Molecular Weight (Monoisotopic): 391.1532AlogP: 2.80#Rotatable Bonds: 6Polar Surface Area: 84.52Molecular Species: BASEHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 6.89CX Basic pKa: 8.76CX LogP: 1.28CX LogD: 0.99Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.54Np Likeness Score: -0.49
References 1. Tan L, Shan H, Han C, Zhang Z, Shen J, Zhang X, Xiang H, Lu K, Qi C, Li Y, Zhuang G, Chen G, Tan L.. (2022) Discovery of Potent OTUB1/USP8 Dual Inhibitors Targeting Proteostasis in Non-Small-Cell Lung Cancer., 65 (20.0): [PMID:36221183 ] [10.1021/acs.jmedchem.2c00408 ]