ID: ALA3087997

Max Phase: Preclinical

Molecular Formula: C10H8NNaO3S

Molecular Weight: 223.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1cc(S(=O)(=O)[O-])cc2ccccc12.[Na+]

Standard InChI:  InChI=1S/C10H9NO3S.Na/c11-10-6-8(15(12,13)14)5-7-3-1-2-4-9(7)10;/h1-6H,11H2,(H,12,13,14);/q;+1/p-1

Standard InChI Key:  FCAIZUCOIALWMD-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

Properties

Molecular Weight: 223.25

Molecular Weight (Monoisotopic): 223.0303

AlogP: 1.67

#Rotatable Bonds: 1

Polar Surface Area: 80.39

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.96

CX Basic pKa: 2.94

CX LogP: 1.09

CX LogD: -1.06

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.57

Np Likeness Score: -0.46

References

1. Iqbal J, Saeed A, Raza R, Matin A, Hameed A, Furtmann N, Lecka J, Sévigny J, Bajorath J..  (2013)  Identification of sulfonic acids as efficient ecto-5'-nucleotidase inhibitors.,  70  [PMID:24215819] [10.1016/j.ejmech.2013.10.053]

Source

Source(1):

• Scientific Literature