ID: ALA3932858
Chembl Id: CHEMBL3932858
PubChem CID: 118533513
Max Phase: Preclinical
Molecular Formula: C20H18N2O4
Molecular Weight: 350.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1ccccc1-c1cccc(C(CC(=O)O)c2nnc(C)o2)c1
Standard InChI: InChI=1S/C20H18N2O4/c1-12(23)16-8-3-4-9-17(16)14-6-5-7-15(10-14)18(11-19(24)25)20-22-21-13(2)26-20/h3-10,18H,11H2,1-2H3,(H,24,25)
Standard InChI Key: AQNQRVIFUSCJFC-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: 350.37 | Molecular Weight (Monoisotopic): 350.1267 | AlogP: 3.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.29 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.33 | CX Basic pKa: ┄ | CX LogP: 1.91 | CX LogD: -1.03 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -0.50 |
| 1. (2015) Biaryl-propionic acid derivatives and their use as pharmaceuticals, |
Source(1):
