| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4853489
Max Phase: Preclinical
Molecular Formula: C24H25ClN8O2
Molecular Weight: 492.97
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(Nc2nc(NCc3cccc(NC(=O)CCl)c3)n3ccnc3c2C(N)=O)cc1
Standard InChI: InChI=1S/C24H25ClN8O2/c1-32(2)18-8-6-16(7-9-18)30-22-20(21(26)35)23-27-10-11-33(23)24(31-22)28-14-15-4-3-5-17(12-15)29-19(34)13-25/h3-12,30H,13-14H2,1-2H3,(H2,26,35)(H,28,31)(H,29,34)
Standard InChI Key: AACCPTJPXREQGW-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase ZAP-70 2189 Activities
Tyrosine-protein kinase SYK 7372 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 492.97 | Molecular Weight (Monoisotopic): 492.1789 | AlogP: 3.43 | #Rotatable Bonds: 9 |
| Polar Surface Area: 129.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.22 | CX Basic pKa: 6.10 | CX LogP: 3.51 | CX LogD: 3.49 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.26 | Np Likeness Score: -1.59 |
References
| 1. Rao D, Li H, Ren X, Sun Y, Wen C, Zheng M, Huang H, Tang W, Xu S.. (2021) Discovery of a potent, selective, and covalent ZAP-70 kinase inhibitor., 219 [PMID:33845236] [10.1016/j.ejmech.2021.113393] |
Source
Source(1):