| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3410180
Max Phase: Preclinical
Molecular Formula: C9H8N2OS
Molecular Weight: 192.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(-c2ccccc2O)cs1
Standard InChI: InChI=1S/C9H8N2OS/c10-9-11-7(5-13-9)6-3-1-2-4-8(6)12/h1-5,12H,(H2,10,11)
Standard InChI Key: QCWXFHZAXVHMHQ-UHFFFAOYSA-N
Associated Targets(non-human)
Apical membrane antigen 1 72 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: 192.24 | Molecular Weight (Monoisotopic): 192.0357 | AlogP: 2.10 | #Rotatable Bonds: 1 |
| Polar Surface Area: 59.14 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.08 | CX Basic pKa: 3.98 | CX LogP: 2.22 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.73 | Np Likeness Score: -0.88 |
References
| 1. Devine SM, Mulcair MD, Debono CO, Leung EW, Nissink JW, Lim SS, Chandrashekaran IR, Vazirani M, Mohanty B, Simpson JS, Baell JB, Scammells PJ, Norton RS, Scanlon MJ.. (2015) Promiscuous 2-aminothiazoles (PrATs): a frequent hitting scaffold., 58 (3): [PMID:25559643] [10.1021/jm501402x] |
Source
Source(1):