| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4847791
Max Phase: Preclinical
Molecular Formula: C24H29N7O4
Molecular Weight: 479.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CCCC(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)C1
Standard InChI: InChI=1S/C24H29N7O4/c1-4-19(32)30-8-5-6-15(14-30)13-27-24-29-22(20(21(25)33)23-26-7-9-31(23)24)28-16-10-17(34-2)12-18(11-16)35-3/h4,7,9-12,15,28H,1,5-6,8,13-14H2,2-3H3,(H2,25,33)(H,27,29)
Standard InChI Key: SIMGTTTUWTYWIV-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: 479.54 | Molecular Weight (Monoisotopic): 479.2281 | AlogP: 2.43 | #Rotatable Bonds: 9 |
| Polar Surface Area: 136.11 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.72 | CX Basic pKa: 5.13 | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -0.92 |
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):