| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280678
Max Phase: Preclinical
Molecular Formula: C18H21ClO5
Molecular Weight: 352.81
Associated Items:
Representations
Canonical SMILES: C/C1=C\CC[C@H](C)[C@@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
Standard InChI: InChI=1S/C18H21ClO5/c1-9-5-4-6-10(2)18(23)16-12(7-15(22)24-11(9)3)17(19)14(21)8-13(16)20/h6,8-9,11,20-21H,4-5,7H2,1-3H3/b10-6+/t9-,11+/m0/s1
Standard InChI Key: SQFBFKKGAWCQAU-XHHWIUDKSA-N
Associated Targets(Human)
STAT6 Tchem Signal transducer and activator of transcription 6 (445 Activities)
SMAD3 Tchem Mothers against decapentaplegic homolog 2/homolog 3 (10 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: | 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: 352.81 | Molecular Weight (Monoisotopic): 352.1078 | AlogP: 3.78 | #Rotatable Bonds: 0 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.39 | CX Basic pKa: | CX LogP: 4.70 | CX LogD: 3.67 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: 1.96 |
References
| 1. Seipp K, Groß J, Kiefer AM, Erkel G, Opatz T.. (2023) Total Synthesis and Biological Evaluation of the Anti-Inflammatory (13R,14S,15R)-13-Hydroxy-14-deoxyoxacyclododecindione., 86 (4): [PMID:37001011] [10.1021/acs.jnatprod.2c01145] |
Source
Source(1):