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

ID: ALA3110158

Chembl Id: CHEMBL3110158

PubChem CID: 71481422

Max Phase: Preclinical

Molecular Formula: C19H14KN3O5S

Molecular Weight: 397.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(CN2C(=O)c3cccc4c(N)c(S(=O)(=O)[O-])cc(c34)C2=O)cc1.[K+]

Standard InChI:  InChI=1S/C19H15N3O5S.K/c20-11-6-4-10(5-7-11)9-22-18(23)13-3-1-2-12-16(13)14(19(22)24)8-15(17(12)21)28(25,26)27;/h1-8H,9,20-21H2,(H,25,26,27);/q;+1/p-1

Standard InChI Key:  FHDHHCLWUCHPAD-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): 397.0732

AlogP: 2.05

#Rotatable Bonds: 3

Polar Surface Area: 143.79

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.97

CX Basic pKa: 4.13

CX LogP: 0.93

CX LogD: -1.19

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.35

Np Likeness Score: -0.60

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