ID: ALA1382187
Chembl Id: CHEMBL1382187
PubChem CID: 24817365
Max Phase: Preclinical
Molecular Formula: C17H19FN2O2
Molecular Weight: 302.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1occc1C(=O)N1CCCC(Nc2ccc(F)cc2)C1
Standard InChI: InChI=1S/C17H19FN2O2/c1-12-16(8-10-22-12)17(21)20-9-2-3-15(11-20)19-14-6-4-13(18)5-7-14/h4-8,10,15,19H,2-3,9,11H2,1H3
Standard InChI Key: IVHIPLRGVAMLTG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 302.35 | Molecular Weight (Monoisotopic): 302.1431 | AlogP: 3.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.66 | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: -1.85 |
| 1. PubChem BioAssay data set, |
Source(1):
