| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA211646
Max Phase: Preclinical
Molecular Formula: C15H13F3N6O2S5
Molecular Weight: 526.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NC1=NCCN1C(=S)SN1CCn2c1nsc2=S)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C15H13F3N6O2S5/c16-15(17,18)9-1-3-10(4-2-9)31(25,26)21-11-19-5-6-22(11)14(28)30-24-8-7-23-12(24)20-29-13(23)27/h1-4H,5-8H2,(H,19,21)
Standard InChI Key: HNTAQWPMHHSOOC-UHFFFAOYSA-N
Associated Targets(Human)
KYSE-510 286 Activities
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 526.64 | Molecular Weight (Monoisotopic): 525.9656 | AlogP: 3.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.83 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 1.67 | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -1.65 |
References
| 1. Saczewski J, Brzozowski Z, Saczewski F, Bednarski PJ, Liebeke M, Gdaniec M.. (2006) Synthesis and in vitro anti-tumor activity of N-{1-[(3-thioxo-5,6-dihydroimidazo[2,1-c][1,2,4]thiadiazol-7-ylthio)thiocarbonyl]-2-imidazolidene}arylsulfonamides., 16 (14): [PMID:16682194] [10.1016/j.bmcl.2006.04.067] |
Source
Source(1):