| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4749713
Max Phase: Preclinical
Molecular Formula: C18H8F4N2O6
Molecular Weight: 424.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccc(F)cc2F)cc1Oc1ccc(F)cc1F
Standard InChI: InChI=1S/C18H8F4N2O6/c19-9-1-3-15(11(21)5-9)29-17-8-18(14(24(27)28)7-13(17)23(25)26)30-16-4-2-10(20)6-12(16)22/h1-8H
Standard InChI Key: BBOLUJQOCULPBI-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: 424.26 | Molecular Weight (Monoisotopic): 424.0318 | AlogP: 5.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: -0.91 |
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):