5-(4-Chloro-3-nitrobenzoyl)-8-ethoxy-4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-thione

ID: ALA4455466

Chembl Id: CHEMBL4455466

PubChem CID: 5167202

Max Phase: Preclinical

Molecular Formula: C21H17ClN2O4S3

Molecular Weight: 493.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C21H17ClN2O4S3/c1-4-28-12-6-8-15-13(10-12)17-18(30-31-20(17)29)21(2,3)23(15)19(25)11-5-7-14(22)16(9-11)24(26)27/h5-10H,4H2,1-3H3

Standard InChI Key:  AELIJYPKJGGAMT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4455466

   (4-chloro-3-nitrophenyl)(8-ethoxy-4,4-dimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)methanone

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: 493.03

Molecular Weight (Monoisotopic): 492.0039

AlogP: 7.06

#Rotatable Bonds: 4

Polar Surface Area: 72.68

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.88

CX LogD: 5.88

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.17

Np Likeness Score: -1.59

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