| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5280465
Max Phase: Preclinical
Molecular Formula: C21H21NO4
Molecular Weight: 351.40
Associated Items:
Representations
Canonical SMILES: COCC#CC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
Standard InChI: InChI=1S/C21H21NO4/c1-21(25,10-5-11-26-2)18-12-15(8-9-19(18)23)20(24)22-13-16-6-3-4-7-17(16)14-22/h3-4,6-9,12,23,25H,11,13-14H2,1-2H3
Standard InChI Key: GJHSWKJEEJYEDP-UHFFFAOYSA-N
Associated Targets(Human)
Heat shock protein HSP 90-alpha 4115 Activities
Heat shock protein HSP 90-beta 1689 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 |
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Properties
| Molecular Weight: 351.40 | Molecular Weight (Monoisotopic): 351.1471 | AlogP: 2.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.68 | CX Basic pKa: | CX LogP: 2.44 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.83 | Np Likeness Score: -0.42 |
References
| 1. Mishra SJ, Reynolds TS, Merfeld T, Balch M, Peng S, Deng J, Matts R, Blagg BSJ.. (2022) Structure-Activity Relationship Study of Tertiary Alcohol Hsp90α-Selective Inhibitors with Novel Binding Mode., 13 (12.0): [PMID:36518703] [10.1021/acsmedchemlett.2c00327] |
Source
Source(1):