| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1802783
Max Phase: Preclinical
Molecular Formula: C17H19ClN4O
Molecular Weight: 330.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCCNc1nccc(-c2c(C)[nH]c3ccc(Cl)cc23)n1
Standard InChI: InChI=1S/C17H19ClN4O/c1-11-16(13-10-12(18)4-5-14(13)21-11)15-6-8-20-17(22-15)19-7-3-9-23-2/h4-6,8,10,21H,3,7,9H2,1-2H3,(H,19,20,22)
Standard InChI Key: NTXPFFQYJAPSSK-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: 330.82 | Molecular Weight (Monoisotopic): 330.1247 | AlogP: 4.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.60 | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -1.34 |
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):