| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189815
Max Phase: Preclinical
Molecular Formula: C18H21ClN6
Molecular Weight: 356.86
Associated Items:
Representations
Canonical SMILES: CC1(N)CCN(c2nc(Nc3cccc(Cl)c3)nc3[nH]ccc23)CC1
Standard InChI: InChI=1S/C18H21ClN6/c1-18(20)6-9-25(10-7-18)16-14-5-8-21-15(14)23-17(24-16)22-13-4-2-3-12(19)11-13/h2-5,8,11H,6-7,9-10,20H2,1H3,(H2,21,22,23,24)
Standard InChI Key: KFKZDFAQBWTXQI-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: 3.67 | #Rotatable Bonds: 3 |
| 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: 13.08 | CX Basic pKa: 10.18 | CX LogP: 3.43 | CX LogD: 0.74 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -1.20 |
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):