ID: ALA4483807
Chembl Id: CHEMBL4483807
PubChem CID: 1371493
Max Phase: Preclinical
Molecular Formula: C19H16N2OS3
Molecular Weight: 384.55
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1cccnc1
Standard InChI: InChI=1S/C19H16N2OS3/c1-11-6-7-14-13(9-11)15-16(24-25-18(15)23)19(2,3)21(14)17(22)12-5-4-8-20-10-12/h4-10H,1-3H3
Standard InChI Key: SABPCPVLVLWLTR-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 384.55 | Molecular Weight (Monoisotopic): 384.0425 | AlogP: 5.81 | #Rotatable Bonds: 1 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.49 | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.39 | Np Likeness Score: -1.27 |
| 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] |
| 2. Dechering K; Duffey M. (2022) Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out, [10.6019/CHEMBL4888484] |
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