| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA594483
Max Phase: Preclinical
Molecular Formula: C16H16N2OS
Molecular Weight: 284.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2sc3ccccc3c2CN)c(N)c1
Standard InChI: InChI=1S/C16H16N2OS/c1-19-10-6-7-12(14(18)8-10)16-13(9-17)11-4-2-3-5-15(11)20-16/h2-8H,9,17-18H2,1H3
Standard InChI Key: KQJSJXLNXWWOSG-UHFFFAOYSA-N
Associated Targets(non-human)
Intestinal alkaline phosphatase 300 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 284.38 | Molecular Weight (Monoisotopic): 284.0983 | AlogP: 3.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.27 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.54 | CX LogP: 2.63 | CX LogD: 0.54 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.72 | Np Likeness Score: -0.68 |
References
| 1. Li L, Chang L, Pellet-Rostaing S, Liger F, Lemaire M, Buchet R, Wu Y.. (2009) Synthesis and evaluation of benzo[b]thiophene derivatives as inhibitors of alkaline phosphatases., 17 (20): [PMID:19781951] [10.1016/j.bmc.2009.08.048] |
Source
Source(1):