2-Methoxy-7,7-dimethyl-4-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-10-thioxo-7,10-dihydro[1,2]dithiolo[3,4-c]pyrrolo[3,2,1-ij]quinolin-5(4H)-one

ID: ALA4588070

Chembl Id: CHEMBL4588070

PubChem CID: 2016100

Max Phase: Preclinical

Molecular Formula: C18H12N2O3S5

Molecular Weight: 464.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c3c(c1)-c1c(ssc1=S)C(C)(C)N3C(=O)/C2=C1\SC(=S)NC1=O

Standard InChI:  InChI=1S/C18H12N2O3S5/c1-18(2)13-10(16(24)28-27-13)8-5-6(23-3)4-7-9(15(22)20(18)11(7)8)12-14(21)19-17(25)26-12/h4-5H,1-3H3,(H,19,21,25)/b12-9-

Standard InChI Key:  QARDGBCMNCSMGF-XFXZXTDPSA-N

Alternative Forms

1. Parent:

   

   ALA4588070

   (Z)-2-methoxy-7,7-dimethyl-4-(4-oxo-2-thioxothiazolidin-5-ylidene)-10-thioxo-7,10-dihydro-[1,2]dithiolo[3,4-c]pyrrolo[3,2,1-ij]quinolin-5(4H)-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: 464.64

Molecular Weight (Monoisotopic): 463.9451

AlogP: 4.67

#Rotatable Bonds: 1

Polar Surface Area: 58.64

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.89

CX Basic pKa:

CX LogP: 3.61

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: -0.71

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