| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1911376
Max Phase: Preclinical
Molecular Formula: C20H21N3O8
Molecular Weight: 431.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCOC(=O)c1ccc(Nc2c([N+](=O)[O-])cc(C(=O)O)cc2[N+](=O)[O-])cc1
Standard InChI: InChI=1S/C20H21N3O8/c1-2-3-4-5-10-31-20(26)13-6-8-15(9-7-13)21-18-16(22(27)28)11-14(19(24)25)12-17(18)23(29)30/h6-9,11-12,21H,2-5,10H2,1H3,(H,24,25)
Standard InChI Key: IEYJQEQLVBVCAQ-UHFFFAOYSA-N
Associated Targets(Human)
SFN Tbio 14-3-3 protein sigma (29 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 431.40 | Molecular Weight (Monoisotopic): 431.1329 | AlogP: 4.68 | #Rotatable Bonds: 11 |
| Polar Surface Area: 161.91 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.53 | CX Basic pKa: | CX LogP: 6.47 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.22 | Np Likeness Score: -0.57 |
References
| 1. Corradi V, Mancini M, Santucci MA, Carlomagno T, Sanfelice D, Mori M, Vignaroli G, Falchi F, Manetti F, Radi M, Botta M.. (2011) Computational techniques are valuable tools for the discovery of protein-protein interaction inhibitors: the 14-3-3σ case., 21 (22): [PMID:21962576] [10.1016/j.bmcl.2011.09.011] |
Source
Source(1):