| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282185
Max Phase: Preclinical
Molecular Formula: C20H19BrFN3O3
Molecular Weight: 448.29
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)Nc1ccc(Br)cc1F
Standard InChI: InChI=1S/C20H19BrFN3O3/c21-13-9-10-17(15(22)12-13)23-18(26)8-2-1-5-11-25-19(27)14-6-3-4-7-16(14)24-20(25)28/h3-4,6-7,9-10,12H,1-2,5,8,11H2,(H,23,26)(H,24,28)
Standard InChI Key: WCXKTMBKDOTZSN-UHFFFAOYSA-N
Associated Targets(Human)
Heat shock protein HSP 90-alpha 4115 Activities
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 |
|---|
Properties
| Molecular Weight: 448.29 | Molecular Weight (Monoisotopic): 447.0594 | AlogP: 3.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.96 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: | CX LogP: 4.86 | CX LogD: 4.86 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.54 |
References
| 1. Amatya E, Blagg BSJ.. (2023) Recent advances toward the development of Hsp90 C-terminal inhibitors., 80 [PMID:36549397] [10.1016/j.bmcl.2022.129111] |
Source
Source(1):