ID: ALA3186169
Chembl Id: CHEMBL3186169
PubChem CID: 1308694
Max Phase: Preclinical
Molecular Formula: C22H20N2O3
Molecular Weight: 360.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2)c1
Standard InChI: InChI=1S/C22H20N2O3/c1-2-27-20-14-7-6-13-19(20)24-22(26)17-11-8-12-18(15-17)23-21(25)16-9-4-3-5-10-16/h3-15H,2H2,1H3,(H,23,25)(H,24,26)
Standard InChI Key: XWDFDAWPKPLAIX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 360.41 | Molecular Weight (Monoisotopic): 360.1474 | AlogP: 4.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -1.49 |
| 1. PubChem BioAssay data set, |
Source(1):
