| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5072948
Max Phase: Preclinical
Molecular Formula: C15H14N2O
Molecular Weight: 238.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc([C@H](O)c2nc3ccccc3[nH]2)cc1
Standard InChI: InChI=1S/C15H14N2O/c1-10-6-8-11(9-7-10)14(18)15-16-12-4-2-3-5-13(12)17-15/h2-9,14,18H,1H3,(H,16,17)/t14-/m0/s1
Standard InChI Key: MTBVDKYCHKBUSK-AWEZNQCLSA-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: 238.29 | Molecular Weight (Monoisotopic): 238.1106 | AlogP: 2.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.00 | CX Basic pKa: 4.60 | CX LogP: 3.02 | CX LogD: 3.01 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: -0.84 |
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):