| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4864268
Max Phase: Preclinical
Molecular Formula: C21H25N7O4
Molecular Weight: 439.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)NCCCNc1nc(Nc2cc(OC)cc(OC)c2)c(C(N)=O)c2nccn12
Standard InChI: InChI=1S/C21H25N7O4/c1-4-16(29)23-6-5-7-25-21-27-19(17(18(22)30)20-24-8-9-28(20)21)26-13-10-14(31-2)12-15(11-13)32-3/h4,8-12,26H,1,5-7H2,2-3H3,(H2,22,30)(H,23,29)(H,25,27)
Standard InChI Key: PKSARKIQUVBUII-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: 439.48 | Molecular Weight (Monoisotopic): 439.1968 | AlogP: 1.69 | #Rotatable Bonds: 11 |
| 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: 12.71 | CX Basic pKa: 5.13 | CX LogP: 1.43 | CX LogD: 1.42 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.26 | 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):