ID: ALA4284270
Chembl Id: CHEMBL4284270
PubChem CID: 145991690
Max Phase: Preclinical
Molecular Formula: C14H12FN3OS
Molecular Weight: 289.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)cc(-c2nn3c(=O)c(F)c(C)nc3s2)c1
Standard InChI: InChI=1S/C14H12FN3OS/c1-7-4-8(2)6-10(5-7)12-17-18-13(19)11(15)9(3)16-14(18)20-12/h4-6H,1-3H3
Standard InChI Key: FKVUUBCMBTVQQJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 289.34 | Molecular Weight (Monoisotopic): 289.0685 | AlogP: 2.88 | #Rotatable Bonds: 1 |
| Polar Surface Area: 47.26 | Molecular Species: ┄ | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.69 | Np Likeness Score: -2.03 |
| 1. Lee SY, Müller CE.. (2017) Nucleotide pyrophosphatase/phosphodiesterase 1 (NPP1) and its inhibitors., 8 (5): [PMID:30108800] [10.1039/C7MD00015D] |
| 2. 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] |
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