| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197692
Max Phase: Preclinical
Molecular Formula: C23H23N5O5S2
Molecular Weight: 513.60
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCCO
Standard InChI: InChI=1S/C23H23N5O5S2/c1-15-6-7-16(14-21(15)35(32,33)25-12-13-29)22-19-4-2-3-5-20(19)23(28-27-22)26-17-8-10-18(11-9-17)34(24,30)31/h2-11,14,25,29H,12-13H2,1H3,(H,26,28)(H2,24,30,31)
Standard InChI Key: SOLSJQMDEXQCNH-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: 513.60 | Molecular Weight (Monoisotopic): 513.1141 | AlogP: 2.27 | #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: 10.08 | CX Basic pKa: 2.97 | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.28 | Np Likeness Score: -1.59 |
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):