ID: ALA5194668
Chembl Id: CHEMBL5194668
PubChem CID: 168287106
Max Phase: Preclinical
Molecular Formula: C13H16N2O2S
Molecular Weight: 264.35
Associated Items:
Canonical SMILES: CCCC(Oc1cccc(C)c1)c1n[nH]c(=S)o1
Standard InChI: InChI=1S/C13H16N2O2S/c1-3-5-11(12-14-15-13(18)17-12)16-10-7-4-6-9(2)8-10/h4,6-8,11H,3,5H2,1-2H3,(H,15,18)
Standard InChI Key: RPDKQGXYDLCRII-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: 264.35 | Molecular Weight (Monoisotopic): 264.0932 | AlogP: 3.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.05 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.47 | CX Basic pKa: ┄ | CX LogP: 4.26 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -0.86 |
| 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] |
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