| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3400936
Max Phase: Preclinical
Molecular Formula: C18H21ClO6
Molecular Weight: 368.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C1=C\CCC(C)(O)C(C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
Standard InChI: InChI=1S/C18H21ClO6/c1-9-5-4-6-18(3,24)10(2)25-14(22)7-11-15(17(9)23)12(20)8-13(21)16(11)19/h5,8,10,20-21,24H,4,6-7H2,1-3H3/b9-5+
Standard InChI Key: CKSXTSLBLCBNFG-WEVVVXLNSA-N
Associated Targets(Human)
MDA-MB-231 (73002 Activities)
STAT6 Tchem Signal transducer and activator of transcription 6 (445 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 2/homolog 3 (10 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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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: 368.81 | Molecular Weight (Monoisotopic): 368.1027 | AlogP: 2.90 | #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: 3.54 | CX LogD: 2.51 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: 2.17 |
References
| 1. Richter J, Sandjo LP, Liermann JC, Opatz T, Erkel G.. (2015) 4-Dechloro-14-deoxy-oxacyclododecindione and 14-deoxy-oxacylododecindione, two inhibitors of inducible connective tissue growth factor expression from the imperfect fungus Exserohilum rostratum., 23 (3): [PMID:25537529] [10.1016/j.bmc.2014.12.004] |
| 2. 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):