| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207807
Max Phase: Preclinical
Molecular Formula: C25H27N5O5S2
Molecular Weight: 541.66
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
Standard InChI: InChI=1S/C25H27N5O5S2/c1-16-8-9-17(14-22(16)37(34,35)30-25(2,3)15-31)23-20-6-4-5-7-21(20)24(29-28-23)27-18-10-12-19(13-11-18)36(26,32)33/h4-14,30-31H,15H2,1-3H3,(H,27,29)(H2,26,32,33)
Standard InChI Key: ITQAVBNFIDRIBE-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: 541.66 | Molecular Weight (Monoisotopic): 541.1454 | AlogP: 3.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 164.37 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.07 | CX Basic pKa: 2.97 | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.26 | Np Likeness Score: -1.49 |
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):