| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4794376
Max Phase: Preclinical
Molecular Formula: C16H15NO5
Molecular Weight: 301.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2Cc3ccc(O)cc3OC2=O)cc1OC
Standard InChI: InChI=1S/C16H15NO5/c1-20-13-6-4-11(7-15(13)21-2)17-9-10-3-5-12(18)8-14(10)22-16(17)19/h3-8,18H,9H2,1-2H3
Standard InChI Key: ZZMRAJIUHSPJIQ-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: 301.30 | Molecular Weight (Monoisotopic): 301.0950 | AlogP: 2.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.95 | CX Basic pKa: | CX LogP: 2.48 | CX LogD: 2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: 0.03 |
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):