| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4159086
Max Phase: Preclinical
Molecular Formula: C23H20ClFO4
Molecular Weight: 414.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
Standard InChI: InChI=1S/C23H20ClFO4/c1-29-23(28)21-18(22(24)20(27)13-19(21)26)11-8-15-4-2-3-5-16(15)12-14-6-9-17(25)10-7-14/h2-7,9-10,13,26-27H,8,11-12H2,1H3
Standard InChI Key: IJGOZBLFBZMVDS-UHFFFAOYSA-N
Associated Targets(Human)
Heat shock protein HSP 90-alpha 4115 Activities
Associated Targets(non-human)
Heat shock protein 90 beta 139 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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 414.86 | Molecular Weight (Monoisotopic): 414.1034 | AlogP: 5.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.19 | CX Basic pKa: | CX LogP: 7.39 | CX LogD: 6.98 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: 0.28 |
References
| 1. Jiang F, Guo AP, Xu JC, You QD, Xu XL.. (2018) Discovery of a Potent Grp94 Selective Inhibitor with Anti-Inflammatory Efficacy in a Mouse Model of Ulcerative Colitis., 61 (21): [PMID:30351001] [10.1021/acs.jmedchem.8b00800] |
| 2. Yu J, Zhang C, Song C.. (2022) Pan- and isoform-specific inhibition of Hsp90: Design strategy and recent advances., 238 [PMID:35691175] [10.1016/j.ejmech.2022.114516] |
Source
Source(1):