ID: ALA3716691
Chembl Id: CHEMBL3716691
PubChem CID: 59432548
Max Phase: Preclinical
Molecular Formula: C21H22N2O3
Molecular Weight: 350.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCC(C)NC(=O)c1cc(-c2ccc(C)cc2)cc(-c2ccno2)c1
Standard InChI: InChI=1S/C21H22N2O3/c1-14-4-6-16(7-5-14)17-10-18(20-8-9-22-26-20)12-19(11-17)21(24)23-15(2)13-25-3/h4-12,15H,13H2,1-3H3,(H,23,24)
Standard InChI Key: RBDURVWEFYGQPG-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: 350.42 | Molecular Weight (Monoisotopic): 350.1630 | AlogP: 4.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.23 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -1.28 |
| 1. (2010) Thiazole and oxazole-substituted arylamides as P2X3 and P2X2/3 antagonists, |
Source(1):
