| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2142839
Max Phase: Preclinical
Molecular Formula: C21H19N3O8S2
Molecular Weight: 505.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)S(=O)(=O)c1cccs1
Standard InChI: InChI=1S/C21H19N3O8S2/c1-23(34(29,30)21-3-2-12-33-21)16-8-10-18(11-9-16)31-14-20(26)32-13-19(25)22-15-4-6-17(7-5-15)24(27)28/h2-12H,13-14H2,1H3,(H,22,25)
Standard InChI Key: NEZCLPYBPNJJSB-UHFFFAOYSA-N
Associated Targets(Human)
Werner syndrome ATP-dependent helicase 8824 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: 505.53 | Molecular Weight (Monoisotopic): 505.0614 | AlogP: 3.04 | #Rotatable Bonds: 10 |
| Polar Surface Area: 145.15 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.07 | CX Basic pKa: | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: -2.25 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):