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

ID: ALA3110179

Chembl Id: CHEMBL3110179

PubChem CID: 75593429

Max Phase: Preclinical

Molecular Formula: C19H11BrKNO5S

Molecular Weight: 446.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2cccc3cc(S(=O)(=O)[O-])cc(c23)C(=O)N1Cc1ccc(Br)cc1.[K+]

Standard InChI:  InChI=1S/C19H12BrNO5S.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,10H2,(H,24,25,26);/q;+1/p-1

Standard InChI Key:  GREMCOUESXQSKV-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: 446.28

Molecular Weight (Monoisotopic): 444.9620

AlogP: 3.65

#Rotatable Bonds: 3

Polar Surface Area: 91.75

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -2.08

CX Basic pKa: ┄

CX LogP: 3.58

CX LogD: 1.20

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -0.89

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