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SID24781613
ID: ALA1311154
Chembl Id: CHEMBL1311154
PubChem CID: 4916634
Max Phase: Preclinical
Molecular Formula: C16H22FN3O2
Molecular Weight: 307.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC1NC(=O)NC1CCCCCC(=O)Nc1ccc(F)cc1
Standard InChI: InChI=1S/C16H22FN3O2/c1-11-14(20-16(22)18-11)5-3-2-4-6-15(21)19-13-9-7-12(17)8-10-13/h7-11,14H,2-6H2,1H3,(H,19,21)(H2,18,20,22)
Standard InChI Key: DITRHERLQQIVDS-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 307.37 | Molecular Weight (Monoisotopic): 307.1696 | AlogP: 2.78 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.23 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.55 | CX Basic pKa: ┄ | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -0.63 |
References
| 1. PubChem BioAssay data set, |
