3-(Carbazole-9-sulfonyl)-thiophene-2-carboxylic acid

ID: ALA363032

Chembl Id: CHEMBL363032

PubChem CID: 44393811

Max Phase: Preclinical

Molecular Formula: C17H11NO4S2

Molecular Weight: 357.41

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Alternative Forms

Associated Targets(Human)

FABP4 Tchem Fatty acid binding protein adipocyte (764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FABP3 Tchem Fatty acid binding protein muscle (214 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FABP5 Tchem Fatty acid binding protein epidermal (323 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FABP2 Tchem Fatty acid binding protein intestinal (28 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 357.41Molecular Weight (Monoisotopic): 357.0129AlogP: 3.79#Rotatable Bonds: 3
Polar Surface Area: 76.37Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.05CX Basic pKa: CX LogP: 3.59CX LogD: 0.12
Aromatic Rings: 4Heavy Atoms: 24QED Weighted: 0.61Np 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