| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235002
Max Phase: Preclinical
Molecular Formula: C17H15N3O3S
Molecular Weight: 341.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(NC(=O)c3ccc(NC(C)=O)cc3)sc2c1
Standard InChI: InChI=1S/C17H15N3O3S/c1-10(21)18-12-5-3-11(4-6-12)16(22)20-17-19-14-8-7-13(23-2)9-15(14)24-17/h3-9H,1-2H3,(H,18,21)(H,19,20,22)
Standard InChI Key: KEPAIMAIHQYPDC-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: 341.39 | Molecular Weight (Monoisotopic): 341.0834 | AlogP: 3.52 | #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: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -2.10 |
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):