| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4539536
Max Phase: Preclinical
Molecular Formula: C26H31N3O2
Molecular Weight: 417.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CC2(CCCC2)C(=O)N1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
Standard InChI: InChI=1S/C26H31N3O2/c30-23-19-26(13-7-8-14-26)25(31)29(23)20-27-15-17-28(18-16-27)24(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,24H,7-8,13-20H2
Standard InChI Key: NGBAODJZSDNZFH-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: 417.55 | Molecular Weight (Monoisotopic): 417.2416 | AlogP: 3.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.86 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.62 | CX LogP: 4.24 | CX LogD: 3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.70 | Np Likeness Score: -0.97 |
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):