ID: ALA2144258
Chembl Id: CHEMBL2144258
PubChem CID: 49790852
Max Phase: Preclinical
Molecular Formula: C17H15FN2O2
Molecular Weight: 298.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(-c2c[nH]c(C(O)c3ccc(F)cc3)n2)c1
Standard InChI: InChI=1S/C17H15FN2O2/c1-22-14-4-2-3-12(9-14)15-10-19-17(20-15)16(21)11-5-7-13(18)8-6-11/h2-10,16,21H,1H3,(H,19,20)
Standard InChI Key: LTKPROGEFKFLTD-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: 298.32 | Molecular Weight (Monoisotopic): 298.1118 | AlogP: 3.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.25 | CX Basic pKa: 4.71 | CX LogP: 3.12 | CX LogD: 3.11 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -0.94 |
| 1. PubChem BioAssay data set, |
Source(1):
