| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795563
Max Phase: Preclinical
Molecular Formula: C13H7F3N2O5
Molecular Weight: 328.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-4-10(5-2-8)23-12-6-3-9(17(19)20)7-11(12)18(21)22/h1-7H
Standard InChI Key: ZJUZSGVSLWLTBM-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: 328.20 | Molecular Weight (Monoisotopic): 328.0307 | AlogP: 4.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: -1.35 |
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):