| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1802779
Max Phase: Preclinical
Molecular Formula: C24H17FN4
Molecular Weight: 380.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(Nc2nccc(-c3c(-c4ccccc4)[nH]c4ccccc34)n2)cc1
Standard InChI: InChI=1S/C24H17FN4/c25-17-10-12-18(13-11-17)27-24-26-15-14-21(29-24)22-19-8-4-5-9-20(19)28-23(22)16-6-2-1-3-7-16/h1-15,28H,(H,26,27,29)
Standard InChI Key: XTWJVEUGFKGHSO-UHFFFAOYSA-N
Associated Targets(Human)
Interferon-induced, double-stranded RNA-activated protein kinase 504 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 380.43 | Molecular Weight (Monoisotopic): 380.1437 | AlogP: 6.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.60 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.19 | CX Basic pKa: 1.74 | CX LogP: 6.01 | CX LogD: 6.01 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -0.99 |
References
| 1. Bryk R, Wu K, Raimundo BC, Boardman PE, Chao P, Conn GL, Anderson E, Cole JL, Duffy NP, Nathan C, Griffin JH.. (2011) Identification of new inhibitors of protein kinase R guided by statistical modeling., 21 (13): [PMID:21632247] [10.1016/j.bmcl.2011.04.149] |
Source
Source(1):