| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795431
Max Phase: Preclinical
Molecular Formula: C17H16N4O2
Molecular Weight: 308.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCc1cn(-c2ccc(O)cc2)nn1)Nc1ccccc1
Standard InChI: InChI=1S/C17H16N4O2/c22-16-9-7-15(8-10-16)21-12-14(19-20-21)6-11-17(23)18-13-4-2-1-3-5-13/h1-5,7-10,12,22H,6,11H2,(H,18,23)
Standard InChI Key: RVKXWBNTHGOIMF-UHFFFAOYSA-N
Associated Targets(Human)
Macrophage migration inhibitory factor 979 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: 308.34 | Molecular Weight (Monoisotopic): 308.1273 | AlogP: 2.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.38 | CX Basic pKa: 0.09 | CX LogP: 2.77 | CX LogD: 2.76 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -1.75 |
References
| 1. Xiao Z,Fokkens M,Chen D,Kok T,Proietti G,van Merkerk R,Poelarends GJ,Dekker FJ. (2020) Structure-activity relationships for binding of 4-substituted triazole-phenols to macrophage migration inhibitory factor (MIF)., 186 [PMID:31767137] [10.1016/j.ejmech.2019.111849] |
Source
Source(1):