| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA241723
Max Phase: Preclinical
Molecular Formula: C16H13N5OS2
Molecular Weight: 355.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cs1
Standard InChI: InChI=1S/C16H13N5OS2/c17-15-18-11(9-23-15)10-24-16-20-19-14(13-7-4-8-22-13)21(16)12-5-2-1-3-6-12/h1-9H,10H2,(H2,17,18)
Standard InChI Key: DPYAAWZZSQNSQH-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase isozyme L3 50 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: 355.45 | Molecular Weight (Monoisotopic): 355.0562 | AlogP: 3.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.76 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.48 | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.55 | Np Likeness Score: -2.74 |
References
| 1. Hirayama K, Aoki S, Nishikawa K, Matsumoto T, Wada K.. (2007) Identification of novel chemical inhibitors for ubiquitin C-terminal hydrolase-L3 by virtual screening., 15 (21): [PMID:17761421] [10.1016/j.bmc.2007.07.016] |
Source
Source(1):