| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4878313
Max Phase: Preclinical
Molecular Formula: C26H27ClN8O3
Molecular Weight: 535.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)c1c(Nc2ccc(N3CCOCC3)cc2)nc(NCc2cccc(NC(=O)CCl)c2)n2ccnc12
Standard InChI: InChI=1S/C26H27ClN8O3/c27-15-21(36)31-19-3-1-2-17(14-19)16-30-26-33-24(22(23(28)37)25-29-8-9-35(25)26)32-18-4-6-20(7-5-18)34-10-12-38-13-11-34/h1-9,14,32H,10-13,15-16H2,(H2,28,37)(H,30,33)(H,31,36)
Standard InChI Key: VCWIYSPZMLFVNP-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 |
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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 |
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Properties
| Molecular Weight: 535.01 | Molecular Weight (Monoisotopic): 534.1895 | AlogP: 3.20 | #Rotatable Bonds: 9 |
| Polar Surface Area: 138.91 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.21 | CX Basic pKa: 5.48 | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.24 | Np Likeness Score: -1.71 |
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):