ID: ALA363032

Max Phase: Preclinical

Molecular Formula: C17H11NO4S2

Molecular Weight: 357.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1sccc1S(=O)(=O)n1c2ccccc2c2ccccc21

Standard InChI:  InChI=1S/C17H11NO4S2/c19-17(20)16-15(9-10-23-16)24(21,22)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18/h1-10H,(H,19,20)

Standard InChI Key:  MSZGQUMLLPVAPJ-UHFFFAOYSA-N

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: 357.41

Molecular Weight (Monoisotopic): 357.0129

AlogP: 3.79

#Rotatable Bonds: 3

Polar Surface Area: 76.37

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.05

CX Basic pKa:

CX LogP: 3.59

CX LogD: 0.12

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: -1.06

References

1. Lehmann F, Haile S, Axen E, Medina C, Uppenberg J, Svensson S, Lundbäck T, Rondahl L, Barf T..  (2004)  Discovery of inhibitors of human adipocyte fatty acid-binding protein, a potential type 2 diabetes target.,  14  (17): [PMID:15357969] [10.1016/j.bmcl.2004.06.057]

2. Floresta G, Pistarà V, Amata E, Dichiara M, Marrazzo A, Prezzavento O, Rescifina A..  (2017)  Adipocyte fatty acid binding protein 4 (FABP4) inhibitors. A comprehensive systematic review.,  138  [PMID:28738306] [10.1016/j.ejmech.2017.07.022]

Source

Source(1):

• Scientific Literature