| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235011
Max Phase: Preclinical
Molecular Formula: C17H12F3N3O3S
Molecular Weight: 395.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1
Standard InChI: InChI=1S/C17H12F3N3O3S/c1-9(24)21-11-4-2-10(3-5-11)15(25)23-16-22-13-7-6-12(8-14(13)27-16)26-17(18,19)20/h2-8H,1H3,(H,21,24)(H,22,23,25)
Standard InChI Key: WKXYFZCFZOIVFI-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin-like modifier-activating enzyme 1 57 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: 395.36 | Molecular Weight (Monoisotopic): 395.0551 | AlogP: 4.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.41 | CX Basic pKa: | CX LogP: 4.56 | CX LogD: 4.56 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -2.14 |
References
| 1. Caputo R, Calabro ML, Micale N, Schimmer AD, Ali M, Zappala M, Grasso S. (2012) Synthesis of benzothiazole derivatives and their biological evaluation as anticancer agents, 21 (9): [10.1007/s00044-011-9789-8] |
Source
Source(1):