ID: ALA3988832
Chembl Id: CHEMBL3988832
PubChem CID: 134158284
Max Phase: Preclinical
Molecular Formula: C19H22F2N6O
Molecular Weight: 388.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC1CCCC(Nc2nc(Nc3ccc(F)c(F)c3)nc3c2cnn3C)C1
Standard InChI: InChI=1S/C19H22F2N6O/c1-27-18-14(10-22-27)17(23-11-4-3-5-13(8-11)28-2)25-19(26-18)24-12-6-7-15(20)16(21)9-12/h6-7,9-11,13H,3-5,8H2,1-2H3,(H2,23,24,25,26)
Standard InChI Key: OPOIYYMOXKCMFB-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: 388.42 | Molecular Weight (Monoisotopic): 388.1823 | AlogP: 3.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.89 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.67 | CX Basic pKa: 3.50 | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -1.75 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
| 2. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
