4,4,8-Trimethyl-5-{[(4-phenyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio]acetyl}-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-thione

ID: ALA4471275

Chembl Id: CHEMBL4471275

Cas Number: 488705-48-2

PubChem CID: 1949425

Max Phase: Preclinical

Molecular Formula: C23H19N3OS6

Molecular Weight: 545.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nn(-c2ccccc2)c(=S)s1

Standard InChI:  InChI=1S/C23H19N3OS6/c1-13-9-10-16-15(11-13)18-19(32-33-20(18)28)23(2,3)25(16)17(27)12-30-21-24-26(22(29)31-21)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3

Standard InChI Key:  QOHIXOSLCOQRNC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4471275

   2-[(4-phenyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4,4,8-trimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)ethanone

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: 545.83

Molecular Weight (Monoisotopic): 544.9852

AlogP: 7.87

#Rotatable Bonds: 4

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.59

CX LogD: 7.59

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.15

Np Likeness Score: -1.70

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