| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4458059
Max Phase: Preclinical
Molecular Formula: C21H23ClN4OS
Molecular Weight: 414.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1c2ccccc2[nH]c(=S)n1CCCN1CCN(c2cccc(Cl)c2)CC1
Standard InChI: InChI=1S/C21H23ClN4OS/c22-16-5-3-6-17(15-16)25-13-11-24(12-14-25)9-4-10-26-20(27)18-7-1-2-8-19(18)23-21(26)28/h1-3,5-8,15H,4,9-14H2,(H,23,28)
Standard InChI Key: RWOQYEIGYXDWHP-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: 414.96 | Molecular Weight (Monoisotopic): 414.1281 | AlogP: 3.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 44.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.90 | CX Basic pKa: 7.67 | CX LogP: 4.02 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.64 | 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):