| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1802780
Max Phase: Preclinical
Molecular Formula: C20H17ClN4O
Molecular Weight: 364.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c(C)c(-c3ccnc(Nc4ccc(Cl)cc4)n3)c2c1
Standard InChI: InChI=1S/C20H17ClN4O/c1-12-19(16-11-15(26-2)7-8-17(16)23-12)18-9-10-22-20(25-18)24-14-5-3-13(21)4-6-14/h3-11,23H,1-2H3,(H,22,24,25)
Standard InChI Key: NIARUGPUHUTYPQ-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: 364.84 | Molecular Weight (Monoisotopic): 364.1091 | AlogP: 5.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.04 | CX Basic pKa: 1.87 | CX LogP: 4.95 | CX LogD: 4.95 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -1.21 |
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):