| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4749596
Max Phase: Preclinical
Molecular Formula: C13H6F2N2O6
Molecular Weight: 324.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(F)cc1F
Standard InChI: InChI=1S/C13H6F2N2O6/c14-7-1-3-9(10(15)5-7)13(18)23-12-4-2-8(16(19)20)6-11(12)17(21)22/h1-6H
Standard InChI Key: XOTZCQJJKMPDSV-UHFFFAOYSA-N
Associated Targets(Human)
Heat shock protein beta-1 172 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 324.20 | Molecular Weight (Monoisotopic): 324.0194 | AlogP: 3.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.37 | Np Likeness Score: -1.62 |
References
| 1. Makley LN,Johnson OT,Ghanakota P,Rauch JN,Osborn D,Wu TS,Cierpicki T,Carlson HA,Gestwicki JE. (2021) Chemical validation of a druggable site on Hsp27/HSPB1 using in silico solvent mapping and biophysical methods., 34 [PMID:33549906] [10.1016/j.bmc.2020.115990] |
Source
Source(1):