| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1802781
Max Phase: Preclinical
Molecular Formula: C22H19N7
Molecular Weight: 381.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(CCNc3nccc(-c4c[nH]nc4-c4ccncc4)n3)c[nH]c2c1
Standard InChI: InChI=1S/C22H19N7/c1-2-4-19-17(3-1)16(13-26-19)7-11-24-22-25-12-8-20(28-22)18-14-27-29-21(18)15-5-9-23-10-6-15/h1-6,8-10,12-14,26H,7,11H2,(H,27,29)(H,24,25,28)
Standard InChI Key: UICHPPPBILRQKP-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: 381.44 | Molecular Weight (Monoisotopic): 381.1702 | AlogP: 4.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.80 | CX Basic pKa: 3.82 | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: -1.18 |
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):