| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4558937
Max Phase: Preclinical
Molecular Formula: C16H12N2O4S3
Molecular Weight: 392.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C\C=C\c2ccco2)SC(=S)N1NS(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C16H12N2O4S3/c19-15-14(10-4-6-12-7-5-11-22-12)24-16(23)18(15)17-25(20,21)13-8-2-1-3-9-13/h1-11,17H/b6-4+,14-10+
Standard InChI Key: YIUMXULORVBWLL-WXWAHJOQSA-N
Associated Targets(Human)
Diacylglycerol kinase alpha 73 Activities
T-cell receptor 5 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Jurkat 10389 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin (5-HT) receptor 68 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Diacylglycerol kinase alpha 3 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 392.48 | Molecular Weight (Monoisotopic): 391.9959 | AlogP: 2.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.62 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.25 | CX Basic pKa: | CX LogP: 3.35 | CX LogD: 3.13 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -1.61 |
References
| 1. Velnati S, Ruffo E, Massarotti A, Talmon M, Varma KSS, Gesu A, Fresu LG, Snow AL, Bertoni A, Capello D, Tron GC, Graziani A, Baldanzi G.. (2019) Identification of a novel DGKα inhibitor for XLP-1 therapy by virtual screening., 164 [PMID:30611057] [10.1016/j.ejmech.2018.12.061] |
Source
Source(1):