ID: ALA1707879
Chembl Id: CHEMBL1707879
PubChem CID: 4240943
Max Phase: Preclinical
Molecular Formula: C19H16FNO2
Molecular Weight: 309.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccc(F)cc1)N2
Standard InChI: InChI=1S/C19H16FNO2/c20-13-7-4-11(5-8-13)18-15-3-1-2-14(15)16-10-12(19(22)23)6-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2,(H,22,23)
Standard InChI Key: JVLADMZUXQWDJT-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: 309.34 | Molecular Weight (Monoisotopic): 309.1165 | AlogP: 4.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.68 | CX Basic pKa: 1.59 | CX LogP: 3.79 | CX LogD: 1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: -0.55 |
| 1. PubChem BioAssay data set, |
Source(1):
