| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191406
Max Phase: Preclinical
Molecular Formula: C21H25N7O2
Molecular Weight: 407.48
Associated Items:
Representations
Canonical SMILES: COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ncnc(N)n1
Standard InChI: InChI=1S/C21H25N7O2/c1-30-12-11-23-19-26-16-6-5-15(7-10-21(29)8-3-2-4-9-21)13-17(16)28(19)20-25-14-24-18(22)27-20/h5-6,13-14,29H,2-4,8-9,11-12H2,1H3,(H,23,26)(H2,22,24,25,27)
Standard InChI Key: LJKXPTXIXJNQIM-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: 407.48 | Molecular Weight (Monoisotopic): 407.2070 | AlogP: 1.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 124.00 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.13 | CX Basic pKa: 5.67 | CX LogP: 3.09 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -0.79 |
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):