ID: ALA3694279
Chembl Id: CHEMBL3694279
PubChem CID: 11661975
Max Phase: Preclinical
Molecular Formula: C24H21FN4O3
Molecular Weight: 432.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(CC(C(=O)O)c2cn(Cc3cccc(Oc4ccc(F)cc4)c3)cn2)cn1
Standard InChI: InChI=1S/C24H21FN4O3/c25-18-5-7-19(8-6-18)32-20-3-1-2-17(10-20)13-29-14-22(28-15-29)21(24(30)31)11-16-4-9-23(26)27-12-16/h1-10,12,14-15,21H,11,13H2,(H2,26,27)(H,30,31)
Standard InChI Key: FTKURWJYNUMVKL-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: 432.46 | Molecular Weight (Monoisotopic): 432.1598 | AlogP: 4.25 | #Rotatable Bonds: 8 |
| Polar Surface Area: 103.26 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.43 | CX Basic pKa: 7.65 | CX LogP: 2.32 | CX LogD: 2.24 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -0.69 |
| 1. (2014) Imidazole derivatives used as TAFIa inhibitors, |
Source(1):
