| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4585800
Max Phase: Preclinical
Molecular Formula: C25H24N4O2S
Molecular Weight: 444.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Cn1cnc2sccc2c1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
Standard InChI: InChI=1S/C25H24N4O2S/c30-22(17-29-18-26-24-21(25(29)31)11-16-32-24)27-12-14-28(15-13-27)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-11,16,18,23H,12-15,17H2
Standard InChI Key: XYIJZODRISSQLZ-UHFFFAOYSA-N
Associated Targets(Human)
Diacylglycerol kinase alpha 73 Activities
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: 444.56 | Molecular Weight (Monoisotopic): 444.1620 | AlogP: 3.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.44 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.27 | CX LogP: 3.37 | CX LogD: 3.13 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -1.83 |
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):