| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235009
Max Phase: Preclinical
Molecular Formula: C16H8F3N3O2S
Molecular Weight: 363.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1
Standard InChI: InChI=1S/C16H8F3N3O2S/c17-16(18,19)24-11-5-6-12-13(7-11)25-15(21-12)22-14(23)10-3-1-9(8-20)2-4-10/h1-7H,(H,21,22,23)
Standard InChI Key: CZEPJEAMCFBICP-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: 363.32 | Molecular Weight (Monoisotopic): 363.0289 | AlogP: 4.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.03 | CX Basic pKa: | CX LogP: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -2.40 |
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):