| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196274
Max Phase: Preclinical
Molecular Formula: C26H28N6O4S2
Molecular Weight: 552.68
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1
Standard InChI: InChI=1S/C26H28N6O4S2/c1-18-7-8-19(17-24(18)38(35,36)32-15-13-31(2)14-16-32)25-22-5-3-4-6-23(22)26(30-29-25)28-20-9-11-21(12-10-20)37(27,33)34/h3-12,17H,13-16H2,1-2H3,(H,28,30)(H2,27,33,34)
Standard InChI Key: YLOUQDZQNSMSCP-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: 552.68 | Molecular Weight (Monoisotopic): 552.1613 | AlogP: 2.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 138.59 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.74 | CX Basic pKa: 6.00 | CX LogP: 2.85 | CX LogD: 2.84 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.37 | Np Likeness Score: -1.78 |
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):