| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1802782
Max Phase: Preclinical
Molecular Formula: C24H25ClN6
Molecular Weight: 432.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c2ccc(Cl)cc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
Standard InChI: InChI=1S/C24H25ClN6/c1-16-23(20-15-17(25)3-8-21(20)27-16)22-9-10-26-24(29-22)28-18-4-6-19(7-5-18)31-13-11-30(2)12-14-31/h3-10,15,27H,11-14H2,1-2H3,(H,26,28,29)
Standard InChI Key: NJHWAIFJPXUVQO-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: 432.96 | Molecular Weight (Monoisotopic): 432.1829 | AlogP: 5.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.96 | CX LogP: 5.06 | CX LogD: 4.39 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.52 |
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):