| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5186090
Max Phase: Preclinical
Molecular Formula: C18H21ClN6
Molecular Weight: 356.86
Associated Items:
Representations
Canonical SMILES: NCC1CCCN(c2nc(Nc3cccc(Cl)c3)nc3[nH]ccc23)C1
Standard InChI: InChI=1S/C18H21ClN6/c19-13-4-1-5-14(9-13)22-18-23-16-15(6-7-21-16)17(24-18)25-8-2-3-12(10-20)11-25/h1,4-7,9,12H,2-3,8,10-11,20H2,(H2,21,22,23,24)
Standard InChI Key: TVGFEQISEKDJGM-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: 356.86 | Molecular Weight (Monoisotopic): 356.1516 | AlogP: 3.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.86 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.06 | CX Basic pKa: 9.80 | CX LogP: 3.65 | CX LogD: 1.27 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -1.61 |
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):