sodium 8-hydroxynaphthalene-1,6-disulfonate

ID: ALA4442649

Chembl Id: CHEMBL4442649

Cas Number: 83732-80-3

PubChem CID: 11970730

Max Phase: Preclinical

Molecular Formula: C10H6Na2O7S2

Molecular Weight: 304.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)([O-])c1cc(O)c2c(S(=O)(=O)[O-])cccc2c1.[Na+].[Na+]

Standard InChI:  InChI=1S/C10H8O7S2.2Na/c11-8-5-7(18(12,13)14)4-6-2-1-3-9(10(6)8)19(15,16)17;;/h1-5,11H,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2

Standard InChI Key:  KFHVAHCQOBQJQA-UHFFFAOYSA-L

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 304.30

Molecular Weight (Monoisotopic): 303.9711

AlogP: 1.04

#Rotatable Bonds: 2

Polar Surface Area: 128.97

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -2.85

CX Basic pKa: ┄

CX LogP: 1.02

CX LogD: -3.79

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -0.22

References

1.  (2018)  Small molecule antagonists of dusp5 and methods of use, 

Source

Source(1):

• Patent Bioactivity Data