2-(benzo[d]thiazol-2-ylthio)-1-(8-methoxy-4,4-dimethyl-1-thioxo-1H-[1,2]dithiolo[3,4-c]quinolin-5(4H)-yl)ethanone

ID: ALA4454415

Chembl Id: CHEMBL4454415

PubChem CID: 1959566

Max Phase: Preclinical

Molecular Formula: C22H18N2O2S5

Molecular Weight: 502.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nc2ccccc2s1

Standard InChI:  InChI=1S/C22H18N2O2S5/c1-22(2)19-18(20(27)31-30-19)13-10-12(26-3)8-9-15(13)24(22)17(25)11-28-21-23-14-6-4-5-7-16(14)29-21/h4-10H,11H2,1-3H3

Standard InChI Key:  MNAIHKMCDVLDEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4454415

   2-(1,3-Benzothiazol-2-ylsulfanyl)-1-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-C]quinolin-5-YL}ethan-1-one

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: 502.73

Molecular Weight (Monoisotopic): 501.9972

AlogP: 7.20

#Rotatable Bonds: 4

Polar Surface Area: 42.43

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.04

CX LogP: 5.95

CX LogD: 5.95

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.17

Np Likeness Score: -1.68

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