| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4762376
Max Phase: Preclinical
Molecular Formula: C18H10N4O10
Molecular Weight: 442.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(Oc2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C18H10N4O10/c23-19(24)11-1-7-17(15(9-11)21(27)28)31-13-3-5-14(6-4-13)32-18-8-2-12(20(25)26)10-16(18)22(29)30/h1-10H
Standard InChI Key: DARCHGCFBMXFFD-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: 442.30 | Molecular Weight (Monoisotopic): 442.0397 | AlogP: 4.90 | #Rotatable Bonds: 8 |
| Polar Surface Area: 191.02 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 14 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.73 | CX LogD: 4.73 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: -0.64 |
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):