ID: ALA3989213
Chembl Id: CHEMBL3989213
PubChem CID: 134158223
Max Phase: Preclinical
Molecular Formula: C14H15F3N4O
Molecular Weight: 312.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCCCNc1ccnc(Nc2cccc(C(F)(F)F)c2)n1
Standard InChI: InChI=1S/C14H15F3N4O/c15-14(16,17)10-3-1-4-11(9-10)20-13-19-7-5-12(21-13)18-6-2-8-22/h1,3-5,7,9,22H,2,6,8H2,(H2,18,19,20,21)
Standard InChI Key: YOGAFYCXCXQCDF-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: 312.30 | Molecular Weight (Monoisotopic): 312.1198 | AlogP: 3.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.16 | CX Basic pKa: 5.36 | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -1.55 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
