| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235015
Max Phase: Preclinical
Molecular Formula: C15H8F5N3O2S
Molecular Weight: 389.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)Nc1c(F)cccc1F
Standard InChI: InChI=1S/C15H8F5N3O2S/c16-8-2-1-3-9(17)12(8)22-13(24)23-14-21-10-5-4-7(6-11(10)26-14)25-15(18,19)20/h1-6H,(H2,21,22,23,24)
Standard InChI Key: CIZFBRJLMDCPIJ-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: 389.31 | Molecular Weight (Monoisotopic): 389.0257 | AlogP: 5.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.28 | CX Basic pKa: | CX LogP: 5.66 | CX LogD: 5.32 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -2.33 |
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):