ID: ALA5172284
Chembl Id: CHEMBL5172284
PubChem CID: 1390427
Max Phase: Preclinical
Molecular Formula: C21H17FN4O2S
Molecular Weight: 408.46
Associated Items:
Canonical SMILES: Cc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1S(N)(=O)=O
Standard InChI: InChI=1S/C21H17FN4O2S/c1-13-6-7-14(12-19(13)29(23,27)28)20-17-4-2-3-5-18(17)21(26-25-20)24-16-10-8-15(22)9-11-16/h2-12H,1H3,(H,24,26)(H2,23,27,28)
Standard InChI Key: IBNZGBWIMFWGJK-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: 408.46 | Molecular Weight (Monoisotopic): 408.1056 | AlogP: 4.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.25 | CX Basic pKa: 3.24 | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.80 |
| 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):
