S-((1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl)methyl)ethanethioate

ID: ALA4638365

PubChem CID: 156012618

Max Phase: Preclinical

Molecular Formula: C13H11Cl2NO3S

Molecular Weight: 332.21

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)SCC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O

Standard InChI:  InChI=1S/C13H11Cl2NO3S/c1-7(17)20-6-8-4-12(18)16(13(8)19)9-2-3-10(14)11(15)5-9/h2-3,5,8H,4,6H2,1H3

Standard InChI Key:  IPALKXGCTNWFAH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.5821   -2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683   -2.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284   -1.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496   -1.6914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032   -2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   -1.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4553   -1.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -1.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4553   -0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7102    0.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7102   -2.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652   -1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1777   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4152   -1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027   -1.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1777   -1.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2402   -1.1296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4152    0.2994    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 10  1  0
 10 11  2  0
  7 12  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 16 19  1  0
 15 20  1  0
  6 13  1  0
  5  8  1  0
  4  5  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4638365

    ---

Associated Targets(non-human)

lasB Pseudolysin (353 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

Biocomponents

Calculated Properties

Molecular Weight: 332.21Molecular Weight (Monoisotopic): 330.9837AlogP: 3.15#Rotatable Bonds: 3
Polar Surface Area: 54.45Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.45CX LogD: 2.45
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.80Np Likeness Score: -1.03

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