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SID26731958
ID: ALA1542773
Chembl Id: CHEMBL1542773
PubChem CID: 16746157
Max Phase: Preclinical
Molecular Formula: C17H12FN3O2
Molecular Weight: 309.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Fc1ccc(C2=NOC(c3nnc(-c4ccccc4)o3)C2)cc1
Standard InChI: InChI=1S/C17H12FN3O2/c18-13-8-6-11(7-9-13)14-10-15(23-21-14)17-20-19-16(22-17)12-4-2-1-3-5-12/h1-9,15H,10H2
Standard InChI Key: QPNIBHGQYHPDPU-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: 309.30 | Molecular Weight (Monoisotopic): 309.0914 | AlogP: 3.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.79 | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -1.43 |
References
| 1. PubChem BioAssay data set, |
| 2. Milinkevich KA, Yoo CL, Sparks TC, Lorsbach BA, Kurth MJ.. (2009) Synthesis and biological activity of 2-(4,5-dihydroisoxazol-5-yl)-1,3,4-oxadiazoles., 19 (19): [PMID:19700317] [10.1016/j.bmcl.2009.07.139] |
