3-Allyl-5-(3,5-dichlorobenzylidene)-2-thioxothiazolidin-4-one

ID: ALA2062751

PubChem CID: 70684333

Max Phase: Preclinical

Molecular Formula: C13H9Cl2NOS2

Molecular Weight: 330.26

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2)SC1=S

Standard InChI:  InChI=1S/C13H9Cl2NOS2/c1-2-3-16-12(17)11(19-13(16)18)6-8-4-9(14)7-10(15)5-8/h2,4-7H,1,3H2/b11-6-

Standard InChI Key:  UZXSBNNSMULRGX-WDZFZDKYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.2211   -9.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0402   -9.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8124   -8.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874   -8.7922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5093   -8.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7238   -8.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189   -9.1956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5022   -9.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536  -10.2404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7703   -7.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053   -7.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -8.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -7.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -8.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -9.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   -9.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -9.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -7.9905    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6096  -10.4523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5 10  2  0
  1  3  1  0
  6 11  2  0
  2  1  2  0
 11 12  1  0
  3  4  1  0
 12 13  2  0
  5  6  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  7  8  1  0
 15 16  1  0
  8  4  1  0
 16 17  2  0
 17 12  1  0
  4  5  1  0
 14 18  1  0
  8  9  2  0
 16 19  1  0
M  END

Associated Targets(Human)

DNM1 Tbio Dynamin-1 (215 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: 330.26Molecular Weight (Monoisotopic): 328.9503AlogP: 4.38#Rotatable Bonds: 3
Polar Surface Area: 20.31Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 4.90CX LogD: 4.90
Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.47Np Likeness Score: -2.04

References

1. Robertson MJ, Hadzic G, Ambrus J, Pomè DY, Hyde E, Whiting A, Mariana A, von Kleist L, Chau N, Haucke V, Robinson PJ, McCluskey A..  (2012)  The Rhodadyns, a New Class of Small Molecule Inhibitors of Dynamin GTPase Activity.,  (5): [PMID:24900478] [10.1021/ml200284s]

Source