ID: ALA4102069
Chembl Id: CHEMBL4102069
PubChem CID: 53241498
Max Phase: Preclinical
Molecular Formula: C18H13F3N4O4
Molecular Weight: 406.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H]1NC(=O)N(c2ccc(Oc3ccc(C#N)c(OC(F)(F)F)c3)nc2)C1=O
Standard InChI: InChI=1S/C18H13F3N4O4/c1-2-13-16(26)25(17(27)24-13)11-4-6-15(23-9-11)28-12-5-3-10(8-22)14(7-12)29-18(19,20)21/h3-7,9,13H,2H2,1H3,(H,24,27)/t13-/m1/s1
Standard InChI Key: SZFAQEZAWQEIEM-CYBMUJFWSA-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: 406.32 | Molecular Weight (Monoisotopic): 406.0889 | AlogP: 3.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.73 | CX Basic pKa: 1.66 | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.76 | Np Likeness Score: -1.43 |
| 1. (2011) Imidazolidinedione derivatives, |
Source(1):
