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ID: ALA3774723
Max Phase: Preclinical
Molecular Formula: C13H10N2O2S
Molecular Weight: 258.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=c1sccn1CC(=O)c1cc2ccccc2o1
Standard InChI: InChI=1S/C13H10N2O2S/c14-13-15(5-6-18-13)8-10(16)12-7-9-3-1-2-4-11(9)17-12/h1-7,14H,8H2
Standard InChI Key: YPTIQFQEYRLWJB-UHFFFAOYSA-N
Associated Targets(Human)
Alkaline phosphatase placental type 103 Activities
Associated Targets(non-human)
Intestinal alkaline phosphatase 300 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 258.30 | Molecular Weight (Monoisotopic): 258.0463 | AlogP: 2.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.99 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.18 | CX Basic pKa: 8.91 | CX LogP: 2.06 | CX LogD: 0.59 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: -1.10 |
References
| 1. Marquès S, Buchet R, Popowycz F, Lemaire M, Mebarek S.. (2016) Synthesis of benzofuran derivatives as selective inhibitors of tissue-nonspecific alkaline phosphatase: effects on cell toxicity and osteoblast-induced mineralization., 26 (5): [PMID:26860736] [10.1016/j.bmcl.2016.01.061] |
Source
Source(1):