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ID: ALA3774470
Max Phase: Preclinical
Molecular Formula: C13H10N2OS
Molecular Weight: 242.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C1=CN2CC(c3cc4ccccc4o3)N=C2S1
Standard InChI: InChI=1S/C13H10N2OS/c1-2-4-11-9(3-1)7-12(16-11)10-8-15-5-6-17-13(15)14-10/h1-7,10H,8H2
Standard InChI Key: PVAHZDKTBKKNHV-UHFFFAOYSA-N
Associated Targets(Human)
Alkaline phosphatase placental type 103 Activities
Alkaline phosphatase, tissue-nonspecific isozyme 1551 Activities
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Associated Targets(non-human)
Intestinal alkaline phosphatase 300 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Alkaline phosphatase tissue-nonspecific 94 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: 242.30 | Molecular Weight (Monoisotopic): 242.0514 | AlogP: 3.36 | #Rotatable Bonds: 1 |
| Polar Surface Area: 28.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.77 | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.77 | Np Likeness Score: -0.32 |
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):