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

ID: ALA3110174

Chembl Id: CHEMBL3110174

PubChem CID: 75593420

Max Phase: Preclinical

Molecular Formula: C19H13KN2O5S

Molecular Weight: 382.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(CN2C(=O)c3cccc4cc(S(=O)(=O)[O-])cc(c34)C2=O)cc1.[K+]

Standard InChI:  InChI=1S/C19H14N2O5S.K/c20-13-6-4-11(5-7-13)10-21-18(22)15-3-1-2-12-8-14(27(24,25)26)9-16(17(12)15)19(21)23;/h1-9H,10,20H2,(H,24,25,26);/q;+1/p-1

Standard InChI Key:  VCXKAQICIGECJZ-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: 382.40

Molecular Weight (Monoisotopic): 382.0623

AlogP: 2.46

#Rotatable Bonds: 3

Polar Surface Area: 117.77

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -2.02

CX Basic pKa: 4.11

CX LogP: 1.76

CX LogD: -0.36

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: -0.75

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