| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA207540
Max Phase: Preclinical
Molecular Formula: C17H20N6O2S5
Molecular Weight: 500.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(S(=O)(=O)NC2=NCCN2C(=S)SN2CCn3c2nsc3=S)c(C)c1
Standard InChI: InChI=1S/C17H20N6O2S5/c1-10-8-11(2)13(12(3)9-10)30(24,25)20-14-18-4-5-21(14)17(27)29-23-7-6-22-15(23)19-28-16(22)26/h8-9H,4-7H2,1-3H3,(H,18,20)
Standard InChI Key: HZAXHXGNYROGSU-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: 500.72 | Molecular Weight (Monoisotopic): 500.0251 | AlogP: 3.00 | #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: 10.40 | CX Basic pKa: 1.63 | CX LogP: 5.30 | CX LogD: 5.30 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -1.48 |
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):