1-(3,4-difluorophenyl)-3-(mercaptomethyl)pyrrolidine-2,5-dione

ID: ALA4635838

Chembl Id: CHEMBL4635838

PubChem CID: 156014498

Max Phase: Preclinical

Molecular Formula: C11H9F2NO2S

Molecular Weight: 257.26

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1CC(CS)C(=O)N1c1ccc(F)c(F)c1

Standard InChI:  InChI=1S/C11H9F2NO2S/c12-8-2-1-7(4-9(8)13)14-10(15)3-6(5-17)11(14)16/h1-2,4,6,17H,3,5H2

Standard InChI Key:  QZKLZVAHAMECQA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4635838

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Associated Targets(non-human)

lasB Pseudolysin (353 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hathewaya histolytica (12 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 257.26Molecular Weight (Monoisotopic): 257.0322AlogP: 1.77#Rotatable Bonds: 2
Polar Surface Area: 37.38Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: 10.09CX Basic pKa: CX LogP: 1.69CX LogD: 1.69
Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.65Np Likeness Score: -1.41

References

1. Konstantinović J, Yahiaoui S, Alhayek A, Haupenthal J, Schönauer E, Andreas A, Kany AM, Müller R, Koehnke J, Berger FK, Bischoff M, Hartmann RW, Brandstetter H, Hirsch AKH..  (2020)  N-Aryl-3-mercaptosuccinimides as Antivirulence Agents Targeting Pseudomonas aeruginosa Elastase and Clostridium Collagenases.,  63  (15): [PMID:32470298] [10.1021/acs.jmedchem.0c00584]

Source