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(R)-2-(3-((1-(2-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)ethyl)pyrrolidin-3-yl)oxy)phenyl)naphtho[2,3-d]oxazole-4,9-dione ID: ALA5180901
Chembl Id: CHEMBL5180901
PubChem CID: 168275220
Max Phase: Preclinical
Molecular Formula: C28H24N4O4
Molecular Weight: 480.52
Associated Items:
Names and Identifiers Canonical SMILES: C#CCCC1(CCN2CC[C@@H](Oc3cccc(-c4nc5c(o4)C(=O)c4ccccc4C5=O)c3)C2)N=N1
Standard InChI: InChI=1S/C28H24N4O4/c1-2-3-12-28(30-31-28)13-15-32-14-11-20(17-32)35-19-8-6-7-18(16-19)27-29-23-24(33)21-9-4-5-10-22(21)25(34)26(23)36-27/h1,4-10,16,20H,3,11-15,17H2/t20-/m1/s1
Standard InChI Key: QJXANKCGDSVKBV-HXUWFJFHSA-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: 480.52Molecular Weight (Monoisotopic): 480.1798AlogP: 4.54#Rotatable Bonds: 8Polar Surface Area: 97.36Molecular Species: BASEHBA: 8HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.58CX LogP: 4.42CX LogD: 3.21Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.34Np Likeness Score: -0.35
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 ]