| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5179873
Max Phase: Preclinical
Molecular Formula: C20H16ClN5O4S2
Molecular Weight: 489.97
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(Nc2nnc(-c3ccc(Cl)c(S(N)(=O)=O)c3)c3ccccc23)cc1
Standard InChI: InChI=1S/C20H16ClN5O4S2/c21-17-10-5-12(11-18(17)32(23,29)30)19-15-3-1-2-4-16(15)20(26-25-19)24-13-6-8-14(9-7-13)31(22,27)28/h1-11H,(H,24,26)(H2,22,27,28)(H2,23,29,30)
Standard InChI Key: BGSMGEZYEAHASW-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: 489.97 | Molecular Weight (Monoisotopic): 489.0332 | AlogP: 2.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 158.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.95 | CX Basic pKa: 2.92 | CX LogP: 2.65 | CX LogD: 2.64 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: -1.67 |
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):