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SID4248599
ID: ALA1432075
Chembl Id: CHEMBL1432075
PubChem CID: 3242663
Max Phase: Preclinical
Molecular Formula: C15H16FN3O2
Molecular Weight: 289.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: [O-][n+]1c2c([n+]([O-])c3cc(N4CCCC4)c(F)cc31)CCC2
Standard InChI: InChI=1S/C15H16FN3O2/c16-10-8-14-15(9-13(10)17-6-1-2-7-17)19(21)12-5-3-4-11(12)18(14)20/h8-9H,1-7H2
Standard InChI Key: IJUUDWIVXGTXPF-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: 289.31 | Molecular Weight (Monoisotopic): 289.1227 | AlogP: 1.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -2.96 | CX LogD: -2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.59 | Np Likeness Score: -0.72 |
References
| 1. PubChem BioAssay data set, |
