| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5074808
Max Phase: Preclinical
Molecular Formula: C20H16N2O3
Molecular Weight: 332.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CO[C@@H](c1ccc2ccccc2c1)c1nc2ccc(C(=O)O)cc2[nH]1
Standard InChI: InChI=1S/C20H16N2O3/c1-25-18(14-7-6-12-4-2-3-5-13(12)10-14)19-21-16-9-8-15(20(23)24)11-17(16)22-19/h2-11,18H,1H3,(H,21,22)(H,23,24)/t18-/m0/s1
Standard InChI Key: KDXSNPORUZKDLF-SFHVURJKSA-N
Associated Targets(Human)
Mixed lineage kinase domain-like protein 71 Activities
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: 332.36 | Molecular Weight (Monoisotopic): 332.1161 | AlogP: 4.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.21 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.95 | CX Basic pKa: 4.79 | CX LogP: 2.65 | CX LogD: 0.50 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -0.61 |
References
| 1. Rübbelke M, Hamilton J, Binder F, Bauer M, King J, Nar H, Zeeb M.. (2021) Discovery and Structure-Based Optimization of Fragments Binding the Mixed Lineage Kinase Domain-like Protein Executioner Domain. , 64 (21.0): [PMID:34672548] [10.1021/acs.jmedchem.1c00686] |
Source
Source(1):