ID: ALA3931940
Chembl Id: CHEMBL3931940
PubChem CID: 118533489
Max Phase: Preclinical
Molecular Formula: C19H15N3O3
Molecular Weight: 333.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nnc(C(CC(=O)O)c2cccc(-c3ccccc3C#N)c2)o1
Standard InChI: InChI=1S/C19H15N3O3/c1-12-21-22-19(25-12)17(10-18(23)24)14-7-4-6-13(9-14)16-8-3-2-5-15(16)11-20/h2-9,17H,10H2,1H3,(H,23,24)
Standard InChI Key: YWWFBFPGUHXIHP-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: 333.35 | Molecular Weight (Monoisotopic): 333.1113 | AlogP: 3.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.01 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.10 | CX Basic pKa: ┄ | CX LogP: 2.21 | CX LogD: -0.89 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -0.90 |
| 1. (2015) Biaryl-propionic acid derivatives and their use as pharmaceuticals, |
Source(1):
