2-(Benzylsulfonamido)-1,3,4-thiadiazole

ID: ALA454684

Chembl Id: CHEMBL454684

PubChem CID: 743642

Max Phase: Preclinical

Molecular Formula: C10H10N2O2S2

Molecular Weight: 254.34

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=S(=O)(Cc1ccccc1)Nc1nccs1

Standard InChI:  InChI=1S/C10H10N2O2S2/c13-16(14,12-10-11-6-7-15-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)

Standard InChI Key:  ARJMJQRFEJVSTC-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

Associated Targets(non-human)

murA UDP-N-acetylglucosamine 1-carboxyvinyltransferase (389 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
rep Replicase polyprotein 1ab (11336 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ddlB D-alanylalanine synthetase (66 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: 254.34Molecular Weight (Monoisotopic): 254.0184AlogP: 2.08#Rotatable Bonds: 4
Polar Surface Area: 59.06Molecular Species: ACIDHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 6.35CX Basic pKa: 0.62CX LogP: 1.57CX LogD: 0.84
Aromatic Rings: 2Heavy Atoms: 16QED Weighted: 0.91Np Likeness Score: -2.17

References

1. Huber VJ, Tsujita M, Nakada T..  (2009)  Identification of aquaporin 4 inhibitors using in vitro and in silico methods.,  17  (1): [PMID:18182301] [10.1016/j.bmc.2007.12.040]
2. Proj M, Hrast M, Knez D, Bozovičar K, Grabrijan K, Meden A, Gobec S, Frlan R..  (2022)  Fragment-Sized Thiazoles in Fragment-Based Drug Discovery Campaigns: Friend or Foe?,  13  (12.0): [PMID:36518695] [10.1021/acsmedchemlett.2c00429]

Source