| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5186468
Max Phase: Preclinical
Molecular Formula: C20H16N4O3S
Molecular Weight: 392.44
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1
Standard InChI: InChI=1S/C20H16N4O3S/c21-28(26,27)16-11-7-14(8-12-16)22-20-18-4-2-1-3-17(18)19(23-24-20)13-5-9-15(25)10-6-13/h1-12,25H,(H,22,24)(H2,21,26,27)
Standard InChI Key: HSOSEKWKIWPKBK-UHFFFAOYSA-N
Associated Targets(Human)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 241 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: 392.44 | Molecular Weight (Monoisotopic): 392.0943 | AlogP: 3.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.47 | CX Basic pKa: 3.08 | CX LogP: 3.14 | CX LogD: 3.13 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -1.15 |
References
| 1. Lee SY, Namasivayam V, Boshta NM, Perotti A, Mirza S, Bua S, Supuran CT, Müller CE.. (2021) Discovery of potent nucleotide pyrophosphatase/phosphodiesterase3 (NPP3) inhibitors with ancillary carbonic anhydrase inhibition for cancer (immuno)therapy., 12 (7.0): [PMID:34355184] [10.1039/D1MD00117E] |
Source
Source(1):