1-[2-(4,4-Dimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)-2-oxoethyl]pyrrolidine-2,5-dione

ID: ALA4441417

Chembl Id: CHEMBL4441417

Cas Number: 292143-48-7

PubChem CID: 1219568

Max Phase: Preclinical

Molecular Formula: C18H16N2O3S3

Molecular Weight: 404.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CN1C(=O)CCC1=O

Standard InChI:  InChI=1S/C18H16N2O3S3/c1-18(2)16-15(17(24)26-25-16)10-5-3-4-6-11(10)20(18)14(23)9-19-12(21)7-8-13(19)22/h3-6H,7-9H2,1-2H3

Standard InChI Key:  RRSSFKFQWSAOIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4441417

   1-[2-(4,4-dimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)-2-oxoethyl]pyrrolidine-2,5-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 404.54

Molecular Weight (Monoisotopic): 404.0323

AlogP: 3.94

#Rotatable Bonds: 2

Polar Surface Area: 57.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.96

CX Basic pKa:

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -1.07

References

1. Kartsev V, Shikhaliev KS, Geronikaki A, Medvedeva SM, Ledenyova IV, Krysin MY, Petrou A, Ciric A, Glamoclija J, Sokovic M..  (2019)  Appendix A. dithioloquinolinethiones as new potential multitargeted antibacterial and antifungal agents: Synthesis, biological evaluation and molecular docking studies.,  175  [PMID:31078867] [10.1016/j.ejmech.2019.04.046]

Source

Source(1):

• Scientific Literature