ID: ALA3970600
Chembl Id: CHEMBL3970600
PubChem CID: 118533529
Max Phase: Preclinical
Molecular Formula: C17H15N3O3
Molecular Weight: 309.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nnc(C(CC(=O)O)c2cccc(-c3cccnc3)c2)o1
Standard InChI: InChI=1S/C17H15N3O3/c1-11-19-20-17(23-11)15(9-16(21)22)13-5-2-4-12(8-13)14-6-3-7-18-10-14/h2-8,10,15H,9H2,1H3,(H,21,22)
Standard InChI Key: MPMCSYGTBIVEMF-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: 309.33 | Molecular Weight (Monoisotopic): 309.1113 | AlogP: 3.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.11 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.17 | CX Basic pKa: 4.87 | CX LogP: 0.26 | CX LogD: -1.78 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -0.83 |
| 1. (2015) Biaryl-propionic acid derivatives and their use as pharmaceuticals, |
Source(1):
