ID: ALA1349535
Chembl Id: CHEMBL1349535
PubChem CID: 1893275
Max Phase: Preclinical
Molecular Formula: C17H16N2OS5
Molecular Weight: 424.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CSC1=NCCS1
Standard InChI: InChI=1S/C17H16N2OS5/c1-17(2)14-13(15(21)25-24-14)10-5-3-4-6-11(10)19(17)12(20)9-23-16-18-7-8-22-16/h3-6H,7-9H2,1-2H3
Standard InChI Key: YLZFDDXCXXQVTH-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Molecular Weight: 424.66 | Molecular Weight (Monoisotopic): 423.9866 | AlogP: 5.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.67 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.88 | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.46 | Np Likeness Score: -1.30 |
| 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] |
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