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5-Methoxy-N-(tert-butyl)-2,3-naphthalimide ID: ALA4476569
Chembl Id: CHEMBL4476569
PubChem CID: 155538416
Max Phase: Preclinical
Molecular Formula: C17H17NO3
Molecular Weight: 283.33
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc2cc3c(cc12)C(=O)N(C(C)(C)C)C3=O
Standard InChI: InChI=1S/C17H17NO3/c1-17(2,3)18-15(19)12-8-10-6-5-7-14(21-4)11(10)9-13(12)16(18)20/h5-9H,1-4H3
Standard InChI Key: XGYAJWLZTQWLAY-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 283.33Molecular Weight (Monoisotopic): 283.1208AlogP: 3.24#Rotatable Bonds: 1Polar Surface Area: 46.61Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.80CX LogD: 2.80Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.75Np Likeness Score: -0.22
References 1. Jin C, Alenazy R, Wang Y, Mowla R, Qin Y, Tan JQE, Modi ND, Gu X, Polyak SW, Venter H, Ma S.. (2019) Design, synthesis and evaluation of a series of 5-methoxy-2,3-naphthalimide derivatives as AcrB inhibitors for the reversal of bacterial resistance., 29 (7): [PMID:30755336 ] [10.1016/j.bmcl.2019.02.003 ]