| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3102947
Max Phase: Preclinical
Molecular Formula: C23H22N2O4
Molecular Weight: 390.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)c1
Standard InChI: InChI=1S/C23H22N2O4/c1-26-16-6-8-20(27-2)17(11-16)15-9-18-19(13-25-23(18)24-12-15)14-5-7-21(28-3)22(10-14)29-4/h5-13H,1-4H3,(H,24,25)
Standard InChI Key: PGGSIXVEVLPEAI-UHFFFAOYSA-N
Associated Targets(non-human)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 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: 390.44 | Molecular Weight (Monoisotopic): 390.1580 | AlogP: 4.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.82 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -0.25 |
References
| 1. Gourdain S, Dairou J, Denhez C, Bui LC, Rodrigues-Lima F, Janel N, Delabar JM, Cariou K, Dodd RH.. (2013) Development of DANDYs, new 3,5-diaryl-7-azaindoles demonstrating potent DYRK1A kinase inhibitory activity., 56 (23): [PMID:24188002] [10.1021/jm401049v] |
Source
Source(1):