ID: ALA3716730
Chembl Id: CHEMBL3716730
PubChem CID: 59432567
Max Phase: Preclinical
Molecular Formula: C21H22N2OS
Molecular Weight: 350.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(C)NC(=O)c1cc(-c2ccc(C)cc2)cc(-c2nccs2)c1
Standard InChI: InChI=1S/C21H22N2OS/c1-4-15(3)23-20(24)18-11-17(16-7-5-14(2)6-8-16)12-19(13-18)21-22-9-10-25-21/h5-13,15H,4H2,1-3H3,(H,23,24)
Standard InChI Key: UCVARKUGUAIURB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 350.49 | Molecular Weight (Monoisotopic): 350.1453 | AlogP: 5.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.58 | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.69 |
| 1. (2010) Thiazole and oxazole-substituted arylamides as P2X3 and P2X2/3 antagonists, |
Source(1):
