| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187195
Max Phase: Preclinical
Molecular Formula: C13H9F3N2O6S2
Molecular Weight: 410.35
Associated Items:
Representations
Canonical SMILES: COC(=O)c1sccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C13H9F3N2O6S2/c1-24-12(19)11-8(4-5-25-11)17-26(22,23)10-3-2-7(13(14,15)16)6-9(10)18(20)21/h2-6,17H,1H3
Standard InChI Key: BYSAAOALYCZSFU-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase 14 380 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 410.35 | Molecular Weight (Monoisotopic): 409.9854 | AlogP: 3.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 115.61 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.97 | CX Basic pKa: | CX LogP: 3.20 | CX LogD: 2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.46 | Np Likeness Score: -2.31 |
References
| 1. Nizi MG, Maksimainen MM, Lehtiö L, Tabarrini O.. (2022) Medicinal Chemistry Perspective on Targeting Mono-ADP-Ribosylating PARPs with Small Molecules., 65 (11.0): [PMID:35608571] [10.1021/acs.jmedchem.2c00281] |
Source
Source(1):