ID: ALA3988807
Chembl Id: CHEMBL3988807
PubChem CID: 134158210
Max Phase: Preclinical
Molecular Formula: C13H12F2N6
Molecular Weight: 290.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNc1nc(Nc2ccc(F)c(F)c2)nc2c1cnn2C
Standard InChI: InChI=1S/C13H12F2N6/c1-16-11-8-6-17-21(2)12(8)20-13(19-11)18-7-3-4-9(14)10(15)5-7/h3-6H,1-2H3,(H2,16,18,19,20)
Standard InChI Key: KMLIWRDUBJRFNV-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: 290.28 | Molecular Weight (Monoisotopic): 290.1092 | AlogP: 2.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.67 | CX Basic pKa: 3.57 | CX LogP: 2.34 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -2.50 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
