| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202320
Max Phase: Preclinical
Molecular Formula: C27H24N6O4S2
Molecular Weight: 560.66
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCc1ccccn1
Standard InChI: InChI=1S/C27H24N6O4S2/c1-18-9-10-19(16-25(18)39(36,37)30-17-21-6-4-5-15-29-21)26-23-7-2-3-8-24(23)27(33-32-26)31-20-11-13-22(14-12-20)38(28,34)35/h2-16,30H,17H2,1H3,(H,31,33)(H2,28,34,35)
Standard InChI Key: MWYBWYBJIFJRII-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: 560.66 | Molecular Weight (Monoisotopic): 560.1300 | AlogP: 3.87 | #Rotatable Bonds: 8 |
| Polar Surface Area: 157.03 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.07 | CX Basic pKa: 4.15 | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: -1.87 |
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):