| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2007501
Max Phase: Preclinical
Molecular Formula: C20H28N2O6S
Molecular Weight: 424.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)NC(=O)C2(C)CCN2C(=O)C2CCCCC2)cc1OC
Standard InChI: InChI=1S/C20H28N2O6S/c1-20(11-12-22(20)18(23)14-7-5-4-6-8-14)19(24)21-29(25,26)15-9-10-16(27-2)17(13-15)28-3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,21,24)
Standard InChI Key: JPRPFQGGWSMNBG-UHFFFAOYSA-N
Associated Targets(Human)
78 kDa glucose-regulated protein 3319 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 424.52 | Molecular Weight (Monoisotopic): 424.1668 | AlogP: 2.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.01 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.99 | CX Basic pKa: | CX LogP: 2.02 | CX LogD: 1.08 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.75 | Np Likeness Score: -0.68 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):