| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA594610
Max Phase: Preclinical
Molecular Formula: C14H12N2S
Molecular Weight: 240.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCc1c(-c2cccnc2)sc2ccccc12
Standard InChI: InChI=1S/C14H12N2S/c15-8-12-11-5-1-2-6-13(11)17-14(12)10-4-3-7-16-9-10/h1-7,9H,8,15H2
Standard InChI Key: VAWXHMNFIJSEPD-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: 240.33 | Molecular Weight (Monoisotopic): 240.0721 | AlogP: 3.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.91 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.53 | CX LogP: 2.40 | CX LogD: 0.32 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.75 | Np Likeness Score: -1.14 |
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):