| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA605104
Max Phase: Preclinical
Molecular Formula: C22H12N2OS
Molecular Weight: 352.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(Oc2c(-c3ccccc3C#N)sc3ccccc23)cc1
Standard InChI: InChI=1S/C22H12N2OS/c23-13-15-9-11-17(12-10-15)25-21-19-7-3-4-8-20(19)26-22(21)18-6-2-1-5-16(18)14-24/h1-12H
Standard InChI Key: KYKNQTSCTKYXGW-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: 352.42 | Molecular Weight (Monoisotopic): 352.0670 | AlogP: 6.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: -1.17 |
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):