| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4779696
Max Phase: Preclinical
Molecular Formula: C22H14O5
Molecular Weight: 358.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2ccc(-c3cc4ccc(O)cc4oc3=O)cc2)cc1
Standard InChI: InChI=1S/C22H14O5/c23-18-10-9-17-11-19(22(26)27-20(17)12-18)15-5-1-13(2-6-15)14-3-7-16(8-4-14)21(24)25/h1-12,23H,(H,24,25)
Standard InChI Key: WXDMESLDXVYBQW-UHFFFAOYSA-N
Associated Targets(Human)
Macrophage migration inhibitory factor 979 Activities
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Serum albumin 1163 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 358.35 | Molecular Weight (Monoisotopic): 358.0841 | AlogP: 4.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.74 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 4.45 | CX LogD: 0.97 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: 0.22 |
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):