| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800056
Max Phase: Preclinical
Molecular Formula: C15H14N4O2S
Molecular Weight: 314.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)NCc2cn(-c3ccc(O)cc3)nn2)s1
Standard InChI: InChI=1S/C15H14N4O2S/c1-10-2-7-14(22-10)15(21)16-8-11-9-19(18-17-11)12-3-5-13(20)6-4-12/h2-7,9,20H,8H2,1H3,(H,16,21)
Standard InChI Key: ZVXKFSLOTWCEJE-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: 314.37 | Molecular Weight (Monoisotopic): 314.0837 | AlogP: 2.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.37 | CX Basic pKa: | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -2.25 |
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):