| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782704
Max Phase: Preclinical
Molecular Formula: C12H6Cl2N2O5
Molecular Weight: 329.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C12H6Cl2N2O5/c13-7-1-3-11(9(14)5-7)21-12-4-2-8(15(17)18)6-10(12)16(19)20/h1-6H
Standard InChI Key: FEQRCTGXGBJKFB-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: 329.10 | Molecular Weight (Monoisotopic): 327.9654 | AlogP: 4.60 | #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: 4.56 | CX LogD: 4.56 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.60 | Np Likeness Score: -1.44 |
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):