| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192465
Max Phase: Preclinical
Molecular Formula: C21H19N5O5S2
Molecular Weight: 485.55
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(N)(=O)=O
Standard InChI: InChI=1S/C21H19N5O5S2/c1-31-18-11-6-13(12-19(18)33(23,29)30)20-16-4-2-3-5-17(16)21(26-25-20)24-14-7-9-15(10-8-14)32(22,27)28/h2-12H,1H3,(H,24,26)(H2,22,27,28)(H2,23,29,30)
Standard InChI Key: JTNUWRKPBUOECD-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: 485.55 | Molecular Weight (Monoisotopic): 485.0828 | AlogP: 2.34 | #Rotatable Bonds: 6 |
| Polar Surface Area: 167.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.49 | CX Basic pKa: 2.99 | CX LogP: 1.89 | CX LogD: 1.88 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: -1.43 |
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):