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SID17415521
ID: ALA1365359
Chembl Id: CHEMBL1365359
PubChem CID: 5338763
Max Phase: Preclinical
Molecular Formula: C14H11FN2O2
Molecular Weight: 258.25
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: N=C(NOC(=O)c1cccc(F)c1)c1ccccc1
Standard InChI: InChI=1S/C14H11FN2O2/c15-12-8-4-7-11(9-12)14(18)19-17-13(16)10-5-2-1-3-6-10/h1-9H,(H2,16,17)
Standard InChI Key: KMVQRTBXICRUMG-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: 258.25 | Molecular Weight (Monoisotopic): 258.0805 | AlogP: 2.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.18 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.16 | CX LogP: 3.30 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.49 | Np Likeness Score: -0.96 |
References
| 1. PubChem BioAssay data set, |
