| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4098016
Max Phase: Preclinical
Molecular Formula: C17H16N4O
Molecular Weight: 292.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccnc(Nc3cccc(N)c3)n2)cc1
Standard InChI: InChI=1S/C17H16N4O/c1-22-15-7-5-12(6-8-15)16-9-10-19-17(21-16)20-14-4-2-3-13(18)11-14/h2-11H,18H2,1H3,(H,19,20,21)
Standard InChI Key: LTHCKHIXPOIYDD-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 5 3021 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: 292.34 | Molecular Weight (Monoisotopic): 292.1324 | AlogP: 3.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.48 | CX Basic pKa: 4.48 | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -1.19 |
References
| 1. Toviwek B, Suphakun P, Choowongkomon K, Hannongbua S, Gleeson MP.. (2017) Synthesis and evaluation of the NSCLC anti-cancer activity and physical properties of 4-aryl-N-phenylpyrimidin-2-amines., 27 (20): [PMID:28927795] [10.1016/j.bmcl.2017.08.063] |
Source
Source(1):