SID16953109

ID: ALA1597074

Chembl Id: CHEMBL1597074

Cas Number: 7345-50-8

PubChem CID: 1841561

Max Phase: Preclinical

Molecular Formula: C14H15NOS3

Molecular Weight: 309.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2

Standard InChI:  InChI=1S/C14H15NOS3/c1-4-16-8-5-6-10-9(7-8)11-12(14(2,3)15-10)18-19-13(11)17/h5-7,15H,4H2,1-3H3

Standard InChI Key:  YRRDXVRXIOZCAG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1597074

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

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: 309.48

Molecular Weight (Monoisotopic): 309.0316

AlogP: 5.27

#Rotatable Bonds: 2

Polar Surface Area: 21.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.02

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.60

Np Likeness Score: -1.01

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays