| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208063
Max Phase: Preclinical
Molecular Formula: C24H22N4O2S
Molecular Weight: 430.53
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N(CC)C1=S
Standard InChI: InChI=1S/C24H22N4O2S/c1-3-26-22(29)20(23(30)27(4-2)24(26)31)15-18-16-28(19-13-9-6-10-14-19)25-21(18)17-11-7-5-8-12-17/h5-16H,3-4H2,1-2H3
Standard InChI Key: BRXABVXVKWHMFF-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: 430.53 | Molecular Weight (Monoisotopic): 430.1463 | AlogP: 3.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.44 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.29 | CX LogP: 4.95 | CX LogD: 4.95 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -1.61 |
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):