| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198760
Max Phase: Preclinical
Molecular Formula: C20H17N5O5S2
Molecular Weight: 471.52
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(Nc2nnc(-c3ccc(O)c(S(N)(=O)=O)c3)c3ccccc23)cc1
Standard InChI: InChI=1S/C20H17N5O5S2/c21-31(27,28)14-8-6-13(7-9-14)23-20-16-4-2-1-3-15(16)19(24-25-20)12-5-10-17(26)18(11-12)32(22,29)30/h1-11,26H,(H,23,25)(H2,21,27,28)(H2,22,29,30)
Standard InChI Key: NJMQOVFETYTCRE-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: 471.52 | Molecular Weight (Monoisotopic): 471.0671 | AlogP: 2.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 178.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.71 | CX Basic pKa: 2.99 | CX LogP: 1.74 | CX LogD: 0.99 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: -1.26 |
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):