| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4434660
Max Phase: Preclinical
Molecular Formula: C19H24N4O4
Molecular Weight: 372.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1OCCCN1CCN(C(=O)c2ccc(=O)[nH]n2)CC1
Standard InChI: InChI=1S/C19H24N4O4/c1-26-16-5-2-3-6-17(16)27-14-4-9-22-10-12-23(13-11-22)19(25)15-7-8-18(24)21-20-15/h2-3,5-8H,4,9-14H2,1H3,(H,21,24)
Standard InChI Key: ASSSXJWYMWKQEB-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: 372.43 | Molecular Weight (Monoisotopic): 372.1798 | AlogP: 1.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 6.89 | CX LogP: 0.70 | CX LogD: 0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -1.55 |
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):