| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3102940
Max Phase: Preclinical
Molecular Formula: C21H18N2O2
Molecular Weight: 330.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c(OC)c1
Standard InChI: InChI=1S/C21H18N2O2/c1-24-16-8-9-17(20(11-16)25-2)15-10-18-19(13-23-21(18)22-12-15)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,22,23)
Standard InChI Key: BBRDOLSLQNRECU-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: 330.39 | Molecular Weight (Monoisotopic): 330.1368 | AlogP: 4.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.85 | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -0.35 |
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):