| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4797003
Max Phase: Preclinical
Molecular Formula: C16H12O3
Molecular Weight: 252.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1
Standard InChI: InChI=1S/C16H12O3/c1-10-2-4-11(5-3-10)14-8-12-6-7-13(17)9-15(12)19-16(14)18/h2-9,17H,1H3
Standard InChI Key: QIBUCIJBAGYNNV-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: 252.27 | Molecular Weight (Monoisotopic): 252.0786 | AlogP: 3.47 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.28 | CX Basic pKa: | CX LogP: 3.66 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: 0.20 |
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):