ID: ALA3966115
Chembl Id: CHEMBL3966115
PubChem CID: 118533564
Max Phase: Preclinical
Molecular Formula: C18H16N2O3
Molecular Weight: 308.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nnc(C(CC(=O)O)c2cccc(-c3ccccc3)c2)o1
Standard InChI: InChI=1S/C18H16N2O3/c1-12-19-20-18(23-12)16(11-17(21)22)15-9-5-8-14(10-15)13-6-3-2-4-7-13/h2-10,16H,11H2,1H3,(H,21,22)
Standard InChI Key: DHPMTNQIPORRKY-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: 308.34 | Molecular Weight (Monoisotopic): 308.1161 | AlogP: 3.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.22 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.60 | CX Basic pKa: ┄ | CX LogP: 2.35 | CX LogD: -0.38 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -0.57 |
| 1. (2015) Biaryl-propionic acid derivatives and their use as pharmaceuticals, |
Source(1):
