| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4776234
Max Phase: Preclinical
Molecular Formula: C15H9ClO3
Molecular Weight: 272.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1oc2cc(O)ccc2cc1-c1ccccc1Cl
Standard InChI: InChI=1S/C15H9ClO3/c16-13-4-2-1-3-11(13)12-7-9-5-6-10(17)8-14(9)19-15(12)18/h1-8,17H
Standard InChI Key: BGMJHLCMSVMDLM-UHFFFAOYSA-N
Associated Targets(Human)
Macrophage migration inhibitory factor 979 Activities
Molecule Features
| Natural Product: Yes | 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: 272.69 | Molecular Weight (Monoisotopic): 272.0240 | AlogP: 3.82 | #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: 7.27 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.39 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: 0.02 |
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):