| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4849832
Max Phase: Preclinical
Molecular Formula: C25H27N7O4
Molecular Weight: 489.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(=O)Nc1cccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)c1
Standard InChI: InChI=1S/C25H27N7O4/c1-4-20(33)29-16-7-5-6-15(10-16)14-28-25-31-23(21(22(26)34)24-27-8-9-32(24)25)30-17-11-18(35-2)13-19(12-17)36-3/h5-13,30H,4,14H2,1-3H3,(H2,26,34)(H,28,31)(H,29,33)
Standard InChI Key: GKMDWGVWNNSGTH-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: 489.54 | Molecular Weight (Monoisotopic): 489.2125 | AlogP: 3.55 | #Rotatable Bonds: 10 |
| Polar Surface Area: 144.90 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.69 | CX Basic pKa: 5.10 | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: -1.36 |
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):