| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267203
Max Phase: Preclinical
Molecular Formula: C18H21ClO6
Molecular Weight: 368.81
Associated Items:
Representations
Canonical SMILES: C/C1=C\C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
Standard InChI: InChI=1S/C18H21ClO6/c1-8-4-5-12(20)9(2)10(3)25-15(23)6-11-16(18(8)24)13(21)7-14(22)17(11)19/h4,7,9-10,12,20-22H,5-6H2,1-3H3/b8-4+/t9-,10-,12-/m1/s1
Standard InChI Key: ONEKFAPECJXSTI-CTIOIPOASA-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 |
|---|
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: 368.81 | Molecular Weight (Monoisotopic): 368.1027 | AlogP: 2.76 | #Rotatable Bonds: 0 |
| Polar Surface Area: 104.06 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.39 | CX Basic pKa: | CX LogP: 3.35 | CX LogD: 2.33 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: 2.11 |
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):