| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5269682
Max Phase: Preclinical
Molecular Formula: C19H18N2O2
Molecular Weight: 306.36
Associated Items:
Representations
Canonical SMILES: CC(C)(C#N)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
Standard InChI: InChI=1S/C19H18N2O2/c1-19(2,12-20)16-9-13(7-8-17(16)22)18(23)21-10-14-5-3-4-6-15(14)11-21/h3-9,22H,10-11H2,1-2H3
Standard InChI Key: MLQMADMRTHXHAM-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: 306.36 | Molecular Weight (Monoisotopic): 306.1368 | AlogP: 3.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.11 | CX Basic pKa: | CX LogP: 3.24 | CX LogD: 3.16 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.93 | Np Likeness Score: -0.75 |
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):