| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5182863
Max Phase: Preclinical
Molecular Formula: C15H17N5O2
Molecular Weight: 299.33
Associated Items:
Representations
Canonical SMILES: OCC(O)CNc1nc(Nc2ccccc2)nc2[nH]ccc12
Standard InChI: InChI=1S/C15H17N5O2/c21-9-11(22)8-17-14-12-6-7-16-13(12)19-15(20-14)18-10-4-2-1-3-5-10/h1-7,11,21-22H,8-9H2,(H3,16,17,18,19,20)
Standard InChI Key: PIPZWEDYQISNOU-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PAK 4 3212 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 299.33 | Molecular Weight (Monoisotopic): 299.1382 | AlogP: 1.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.19 | CX Basic pKa: 6.74 | CX LogP: 1.38 | CX LogD: 1.30 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.47 | Np Likeness Score: -0.80 |
References
| 1. Wang C, Xia J, Lei Y, Lu R, Zhang M, Lv H, Hong Q, Lu T, Chen Y, Li H.. (2022) Synthesis and biological evaluation of 7H-pyrrolo [2,3-d] pyrimidine derivatives as potential p21-activated kinase 4 (PAK4) inhibitors., 60 [PMID:35272236] [10.1016/j.bmc.2022.116700] |
Source
Source(1):