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2-(3-fluoro-5-methoxyphenyl)-1H-naphtho[2,3-d]imidazole-4,9-dione
ID: ALA5206912
Chembl Id: CHEMBL5206912
PubChem CID: 168296076
Max Phase: Preclinical
Molecular Formula: C18H11FN2O3
Molecular Weight: 322.30
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cc(F)cc(-c2nc3c([nH]2)C(=O)c2ccccc2C3=O)c1
Standard InChI: InChI=1S/C18H11FN2O3/c1-24-11-7-9(6-10(19)8-11)18-20-14-15(21-18)17(23)13-5-3-2-4-12(13)16(14)22/h2-8H,1H3,(H,20,21)
Standard InChI Key: GLRXYBOGBSHDBZ-UHFFFAOYSA-N
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 322.30 | Molecular Weight (Monoisotopic): 322.0754 | AlogP: 3.00 | #Rotatable Bonds: 2 |
Polar Surface Area: 72.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 6.83 | CX Basic pKa: 2.53 | CX LogP: 3.12 | CX LogD: 2.61 |
Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np 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] |