| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183564
Max Phase: Preclinical
Molecular Formula: C18H22N6O
Molecular Weight: 338.42
Associated Items:
Representations
Canonical SMILES: COc1cccc(Nc2nc(NC3CCNCC3)c3cc[nH]c3n2)c1
Standard InChI: InChI=1S/C18H22N6O/c1-25-14-4-2-3-13(11-14)22-18-23-16-15(7-10-20-16)17(24-18)21-12-5-8-19-9-6-12/h2-4,7,10-12,19H,5-6,8-9H2,1H3,(H3,20,21,22,23,24)
Standard InChI Key: RTUCUYUCKWCSCV-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: 338.42 | Molecular Weight (Monoisotopic): 338.1855 | AlogP: 2.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.89 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.09 | CX Basic pKa: 9.93 | CX LogP: 2.19 | CX LogD: -0.37 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -1.11 |
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):