| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA594485
Max Phase: Preclinical
Molecular Formula: C21H12FNOS
Molecular Weight: 345.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccccc1-c1sc2ccccc2c1Oc1ccc(F)cc1
Standard InChI: InChI=1S/C21H12FNOS/c22-15-9-11-16(12-10-15)24-20-18-7-3-4-8-19(18)25-21(20)17-6-2-1-5-14(17)13-23/h1-12H
Standard InChI Key: ZACRLKWMPPKHTP-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: 345.40 | Molecular Weight (Monoisotopic): 345.0624 | AlogP: 6.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 33.02 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.99 | CX LogD: 5.99 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.43 | Np Likeness Score: -1.33 |
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):