| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191332
Max Phase: Preclinical
Molecular Formula: C25H22N6O2S2
Molecular Weight: 502.63
Associated Items:
Representations
Canonical SMILES: CCc1nnc(-c2cc(-c3nnc(Nc4ccc(S(N)(=O)=O)cc4)c4ccccc34)ccc2C)s1
Standard InChI: InChI=1S/C25H22N6O2S2/c1-3-22-28-31-25(34-22)21-14-16(9-8-15(21)2)23-19-6-4-5-7-20(19)24(30-29-23)27-17-10-12-18(13-11-17)35(26,32)33/h4-14H,3H2,1-2H3,(H,27,30)(H2,26,32,33)
Standard InChI Key: MXSNZJNGATUEIG-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: 502.63 | Molecular Weight (Monoisotopic): 502.1246 | AlogP: 5.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 123.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.74 | CX Basic pKa: 3.01 | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.33 | Np Likeness Score: -1.60 |
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):