ID: ALA5185232
Chembl Id: CHEMBL5185232
PubChem CID: 168280642
Max Phase: Preclinical
Molecular Formula: C23H18N6O3S
Molecular Weight: 458.50
Associated Items:
Canonical SMILES: Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1-c1nnco1
Standard InChI: InChI=1S/C23H18N6O3S/c1-14-6-7-15(12-20(14)23-29-25-13-32-23)21-18-4-2-3-5-19(18)22(28-27-21)26-16-8-10-17(11-9-16)33(24,30)31/h2-13H,1H3,(H,26,28)(H2,24,30,31)
Standard InChI Key: IPHUCMMLUXWXBN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 458.50 | Molecular Weight (Monoisotopic): 458.1161 | AlogP: 4.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 136.89 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.74 | CX Basic pKa: 3.00 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -1.59 |
| 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(1):
