| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281407
Max Phase: Preclinical
Molecular Formula: C27H29NO3
Molecular Weight: 415.53
Associated Items:
Representations
Canonical SMILES: CC(O)(CCCCc1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
Standard InChI: InChI=1S/C27H29NO3/c1-27(31,16-8-7-11-20-9-3-2-4-10-20)24-17-21(14-15-25(24)29)26(30)28-18-22-12-5-6-13-23(22)19-28/h2-6,9-10,12-15,17,29,31H,7-8,11,16,18-19H2,1H3
Standard InChI Key: XUNJTOBNDGNRSB-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 |
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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: 415.53 | Molecular Weight (Monoisotopic): 415.2147 | AlogP: 5.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 60.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.80 | CX Basic pKa: | CX LogP: 5.36 | CX LogD: 5.35 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -0.19 |
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):