2-(Carbazole-9-sulfonyl)-benzoic acid

ID: ALA364141

Chembl Id: CHEMBL364141

PubChem CID: 44393734

Max Phase: Preclinical

Molecular Formula: C19H13NO4S

Molecular Weight: 351.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccccc1S(=O)(=O)n1c2ccccc2c2ccccc21

Standard InChI:  InChI=1S/C19H13NO4S/c21-19(22)15-9-3-6-12-18(15)25(23,24)20-16-10-4-1-7-13(16)14-8-2-5-11-17(14)20/h1-12H,(H,21,22)

Standard InChI Key:  WVHKYPINALNKJJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA364141

   2-(Carbazole-9-sulfonyl)-benzoic acid

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: 351.38

Molecular Weight (Monoisotopic): 351.0565

AlogP: 3.73

#Rotatable Bonds: 3

Polar Surface Area: 76.37

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.11

CX Basic pKa: ┄

CX LogP: 3.68

CX LogD: 0.16

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -0.62

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