| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5184873
Max Phase: Preclinical
Molecular Formula: C17H20N6
Molecular Weight: 308.39
Associated Items:
Representations
Canonical SMILES: c1ccc(Nc2nc(NC3CCNCC3)c3cc[nH]c3n2)cc1
Standard InChI: InChI=1S/C17H20N6/c1-2-4-12(5-3-1)21-17-22-15-14(8-11-19-15)16(23-17)20-13-6-9-18-10-7-13/h1-5,8,11,13,18H,6-7,9-10H2,(H3,19,20,21,22,23)
Standard InChI Key: GKDIQPSDECZDFN-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: 308.39 | Molecular Weight (Monoisotopic): 308.1749 | AlogP: 2.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.66 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.30 | CX Basic pKa: 9.94 | CX LogP: 2.35 | CX LogD: -0.23 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -1.01 |
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):