| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204534
Max Phase: Preclinical
Molecular Formula: C26H23N5O5S2
Molecular Weight: 549.63
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCc1ccco1
Standard InChI: InChI=1S/C26H23N5O5S2/c1-17-8-9-18(15-24(17)38(34,35)28-16-20-5-4-14-36-20)25-22-6-2-3-7-23(22)26(31-30-25)29-19-10-12-21(13-11-19)37(27,32)33/h2-15,28H,16H2,1H3,(H,29,31)(H2,27,32,33)
Standard InChI Key: OLCQFBPAIBTCRJ-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: 549.63 | Molecular Weight (Monoisotopic): 549.1141 | AlogP: 4.07 | #Rotatable Bonds: 8 |
| Polar Surface Area: 157.28 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.07 | CX Basic pKa: 2.97 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.26 | Np Likeness Score: -1.80 |
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):