3-Sulfo-N-(4-methoxybenzyl)-1,8-naphthalimide, Potassium Salt

ID: ALA3110183

Chembl Id: CHEMBL3110183

PubChem CID: 75593425

Max Phase: Preclinical

Molecular Formula: C20H14KNO6S

Molecular Weight: 397.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2C(=O)c3cccc4cc(S(=O)(=O)[O-])cc(c34)C2=O)cc1.[K+]

Standard InChI:  InChI=1S/C20H15NO6S.K/c1-27-14-7-5-12(6-8-14)11-21-19(22)16-4-2-3-13-9-15(28(24,25)26)10-17(18(13)16)20(21)23;/h2-10H,11H2,1H3,(H,24,25,26);/q;+1/p-1

Standard InChI Key:  FRTMXJILECVECY-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 397.41

Molecular Weight (Monoisotopic): 397.0620

AlogP: 2.89

#Rotatable Bonds: 4

Polar Surface Area: 100.98

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -2.08

CX Basic pKa: ┄

CX LogP: 2.65

CX LogD: 0.28

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -0.77

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]

Source

Source(1):

• Scientific Literature