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3-Sulfo-N-(2-aminobenzyl)-1,8-naphthalimide, Potassium Salt ID: ALA3110180
Chembl Id: CHEMBL3110180
PubChem CID: 76321276
Max Phase: Preclinical
Molecular Formula: C19H13KN2O5S
Molecular Weight: 382.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Nc1ccccc1CN1C(=O)c2cccc3cc(S(=O)(=O)[O-])cc(c23)C1=O.[K+]
Standard InChI: InChI=1S/C19H14N2O5S.K/c20-16-7-2-1-4-12(16)10-21-18(22)14-6-3-5-11-8-13(27(24,25)26)9-15(17(11)14)19(21)23;/h1-9H,10,20H2,(H,24,25,26);/q;+1/p-1
Standard InChI Key: GSDXDXJOSFRMOU-UHFFFAOYSA-M
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 382.40Molecular Weight (Monoisotopic): 382.0623AlogP: 2.46#Rotatable Bonds: 3Polar Surface Area: 117.77Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: -2.10CX Basic pKa: 3.29CX LogP: 1.76CX LogD: -0.39Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.41Np Likeness Score: -0.68
References 1. MacGregor KA, Robertson MJ, Young KA, von Kleist L, Stahlschmidt W, Whiting A, Chau N, Robinson PJ, Haucke V, McCluskey A.. (2014) Development of 1,8-naphthalimides as clathrin inhibitors., 57 (1): [PMID:24299503 ] [10.1021/jm4015263 ]