2,4-dibutyl-1,2,4-thiadiazolidine-3,5-dione

ID: ALA2037363

Chembl Id: CHEMBL2037363

PubChem CID: 20377110

Max Phase: Preclinical

Molecular Formula: C10H18N2O2S

Molecular Weight: 230.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCn1sc(=O)n(CCCC)c1=O

Standard InChI:  InChI=1S/C10H18N2O2S/c1-3-5-7-11-9(13)12(8-6-4-2)15-10(11)14/h3-8H2,1-2H3

Standard InChI Key:  WXPYTMMRDMUNOR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2037363

   2,4-Dibutyl-1,2,4-thiadiazolidine-3,5-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 230.33

Molecular Weight (Monoisotopic): 230.1089

AlogP: 1.67

#Rotatable Bonds: 6

Polar Surface Area: 44.00

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.75

Np Likeness Score: -0.66

References

1. Turner EM, Blazer LL, Neubig RR, Husbands SM..  (2012)  Small Molecule Inhibitors of Regulator of G Protein Signalling (RGS) Proteins.,  3  (2): [PMID:22368763] [10.1021/ml200263y]

2. Yang T, Zhang T, Guan XN, Dong Z, Lan L, Yang S, Yang CG..  (2020)  Tideglusib and Its Analogues As Inhibitors of Staphylococcus aureus SrtA.,  63  (15): [PMID:32639734] [10.1021/acs.jmedchem.0c00803]

Source

Source(1):

• Scientific Literature