ID: ALA5291114
Chembl Id: CHEMBL5291114
Max Phase: Preclinical
Molecular Formula: C12H7FN4O3
Molecular Weight: 274.21
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc(Nc2ccc(F)cc2)c2nonc12
Standard InChI: InChI=1S/C12H7FN4O3/c13-7-1-3-8(4-2-7)14-9-5-6-10(17(18)19)12-11(9)15-20-16-12/h1-6,14H
Standard InChI Key: SBKKMTLEDRSXCH-UHFFFAOYSA-N
| 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: | 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: 274.21 | Molecular Weight (Monoisotopic): 274.0502 | AlogP: 3.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -2.03 |
| 1. Mancini RS, Barden CJ, Weaver DF, Reed MA.. (2021) Furazans in Medicinal Chemistry., 64 (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901] |
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