| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4858740
Max Phase: Preclinical
Molecular Formula: C28H32N8O4
Molecular Weight: 544.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(Nc2nc(NCc3cccc(NC(=O)/C=C/CN(C)C)c3)n3ccnc3c2C(N)=O)cc(OC)c1
Standard InChI: InChI=1S/C28H32N8O4/c1-35(2)11-6-9-23(37)32-19-8-5-7-18(13-19)17-31-28-34-26(24(25(29)38)27-30-10-12-36(27)28)33-20-14-21(39-3)16-22(15-20)40-4/h5-10,12-16,33H,11,17H2,1-4H3,(H2,29,38)(H,31,34)(H,32,37)/b9-6+
Standard InChI Key: YKGCSUVCFWPKEA-RMKNXTFCSA-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: 544.62 | Molecular Weight (Monoisotopic): 544.2547 | AlogP: 3.26 | #Rotatable Bonds: 12 |
| Polar Surface Area: 148.14 | Molecular Species: BASE | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.70 | CX Basic pKa: 8.81 | CX LogP: 3.12 | CX LogD: 1.70 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.20 | Np Likeness Score: -1.10 |
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):