| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA211645
Max Phase: Preclinical
Molecular Formula: C16H18N6O3S5
Molecular Weight: 502.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)NC1=NCCN1C(=S)SN1CCn2c1nsc2=S
Standard InChI: InChI=1S/C16H18N6O3S5/c1-10-3-4-12(11(9-10)25-2)30(23,24)19-13-17-5-6-20(13)16(27)29-22-8-7-21-14(22)18-28-15(21)26/h3-4,9H,5-8H2,1-2H3,(H,17,19)
Standard InChI Key: GETJQJASMIVCCU-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: 502.69 | Molecular Weight (Monoisotopic): 502.0044 | AlogP: 2.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.06 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.45 | CX Basic pKa: 1.60 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -1.58 |
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):