| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4791357
Max Phase: Preclinical
Molecular Formula: C17H12N4O
Molecular Weight: 288.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1ccc(-n2cc(-c3cc4ccccc4cn3)nn2)cc1
Standard InChI: InChI=1S/C17H12N4O/c22-15-7-5-14(6-8-15)21-11-17(19-20-21)16-9-12-3-1-2-4-13(12)10-18-16/h1-11,22H
Standard InChI Key: DPAFWOVBKGXZPP-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: 288.31 | Molecular Weight (Monoisotopic): 288.1011 | AlogP: 3.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.39 | CX Basic pKa: 0.79 | CX LogP: 3.57 | CX LogD: 3.56 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: -1.04 |
References
| 1. Xiao Z,Chen D,Song S,van der Vlag R,van der Wouden PE,van Merkerk R,Cool RH,Hirsch AKH,Melgert BN,Quax WJ,Poelarends GJ,Dekker FJ. (2020) 7-Hydroxycoumarins Are Affinity-Based Fluorescent Probes for Competitive Binding Studies of Macrophage Migration Inhibitory Factor., 63 (20): [PMID:32940040] [10.1021/acs.jmedchem.0c01160] |
Source
Source(1):