ID: ALA498691
Chembl Id: CHEMBL498691
PubChem CID: 24949251
Max Phase: Preclinical
Molecular Formula: C21H20N2O2
Molecular Weight: 332.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)Oc1ccc(C(=O)Nc2ccc(-c3ccccc3)cn2)cc1
Standard InChI: InChI=1S/C21H20N2O2/c1-15(2)25-19-11-8-17(9-12-19)21(24)23-20-13-10-18(14-22-20)16-6-4-3-5-7-16/h3-15H,1-2H3,(H,22,23,24)
Standard InChI Key: BCUILBDEQUAXDJ-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: 332.40 | Molecular Weight (Monoisotopic): 332.1525 | AlogP: 4.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.25 | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.36 |
| 1. Heitman LH, van Veldhoven JP, Zweemer AM, Ye K, Brussee J, IJzerman AP.. (2008) False positives in a reporter gene assay: identification and synthesis of substituted N-pyridin-2-ylbenzamides as competitive inhibitors of firefly luciferase., 51 (15): [PMID:18646744] [10.1021/jm8004509] |
Source(1):
