| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4544664
Max Phase: Preclinical
Molecular Formula: C24H25N3O3
Molecular Weight: 403.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccco1
Standard InChI: InChI=1S/C24H25N3O3/c28-22(18-25-24(29)21-12-7-17-30-21)26-13-15-27(16-14-26)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,17,23H,13-16,18H2,(H,25,29)
Standard InChI Key: FZZCGDYAFYUGIX-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: 403.48 | Molecular Weight (Monoisotopic): 403.1896 | AlogP: 2.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.96 | CX Basic pKa: 7.27 | CX LogP: 2.58 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.69 | Np Likeness Score: -1.49 |
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):