ID: ALA3694277
Chembl Id: CHEMBL3694277
PubChem CID: 11618359
Max Phase: Preclinical
Molecular Formula: C19H17F3N4O3
Molecular Weight: 406.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(CC(C(=O)O)c2cn(Cc3ccc(OC(F)(F)F)cc3)cn2)cn1
Standard InChI: InChI=1S/C19H17F3N4O3/c20-19(21,22)29-14-4-1-12(2-5-14)9-26-10-16(25-11-26)15(18(27)28)7-13-3-6-17(23)24-8-13/h1-6,8,10-11,15H,7,9H2,(H2,23,24)(H,27,28)
Standard InChI Key: HGQDIZXJKHDJMJ-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: 406.36 | Molecular Weight (Monoisotopic): 406.1253 | AlogP: 3.22 | #Rotatable Bonds: 7 |
| 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: 3.54 | CX Basic pKa: 7.65 | CX LogP: 2.11 | CX LogD: 2.03 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -0.51 |
| 1. (2014) Imidazole derivatives used as TAFIa inhibitors, |
Source(1):
