| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4786027
Max Phase: Preclinical
Molecular Formula: C12H12N4O2
Molecular Weight: 244.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC1CC1)c1cn(-c2ccc(O)cc2)nn1
Standard InChI: InChI=1S/C12H12N4O2/c17-10-5-3-9(4-6-10)16-7-11(14-15-16)12(18)13-8-1-2-8/h3-8,17H,1-2H2,(H,13,18)
Standard InChI Key: RHBPVYLURLZSEP-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: 244.25 | Molecular Weight (Monoisotopic): 244.0960 | AlogP: 0.87 | #Rotatable Bonds: 3 |
| 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: 10.29 | CX Basic pKa: | CX LogP: 1.30 | CX LogD: 1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.84 | Np Likeness Score: -2.01 |
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):