ID: ALA3988766
Chembl Id: CHEMBL3988766
PubChem CID: 134158339
Max Phase: Preclinical
Molecular Formula: C15H14F2N6O2
Molecular Weight: 348.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)CNc1nc(Nc2ccc(F)c(F)c2)nc2c1cnn2C
Standard InChI: InChI=1S/C15H14F2N6O2/c1-23-14-9(6-19-23)13(18-7-12(24)25-2)21-15(22-14)20-8-3-4-10(16)11(17)5-8/h3-6H,7H2,1-2H3,(H2,18,20,21,22)
Standard InChI Key: IIDIQDPMMHWKNL-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: 348.31 | Molecular Weight (Monoisotopic): 348.1146 | AlogP: 1.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.96 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.39 | CX Basic pKa: 1.14 | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -2.38 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
