| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4645223
Max Phase: Preclinical
Molecular Formula: C31H30F2N4O5S
Molecular Weight: 608.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)NCCOc1cc(C(OCCS(C)(=O)=O)c2ccccc2)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
Standard InChI: InChI=1S/C31H30F2N4O5S/c1-3-28(38)34-11-12-41-27-17-21(30(19-7-5-4-6-8-19)42-13-14-43(2,39)40)16-24-23(27)18-26(35-24)29-22-10-9-20(31(32)33)15-25(22)36-37-29/h3-10,15-18,30-31,35H,1,11-14H2,2H3,(H,34,38)(H,36,37)
Standard InChI Key: XRXVQPNHFLSJCG-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase ITK/TSK 3699 Activities
Tyrosine-protein kinase BTK 8973 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: 608.67 | Molecular Weight (Monoisotopic): 608.1905 | AlogP: 5.48 | #Rotatable Bonds: 13 |
| Polar Surface Area: 126.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.36 | CX Basic pKa: 1.53 | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.12 | Np Likeness Score: -0.76 |
References
| 1. Wang X, Xue G, Pan Z.. (2020) Design, synthesis and structure-activity relationship of indolylindazoles as potent and selective covalent inhibitors of interleukin-2 inducible T-cell kinase (ITK)., 187 [PMID:31830635] [10.1016/j.ejmech.2019.111918] |
Source
Source(1):