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ID: ALA3213964
Max Phase: Preclinical
Molecular Formula: C17H13FN4O4
Molecular Weight: 356.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])C/C(=N\N=C/c1oc(O)c2ccccc12)Nc1ccc(F)cc1
Standard InChI: InChI=1S/C17H13FN4O4/c18-11-5-7-12(8-6-11)20-16(10-22(24)25)21-19-9-15-13-3-1-2-4-14(13)17(23)26-15/h1-9,23H,10H2,(H,20,21)/b19-9-
Standard InChI Key: QMLJCLUAMHVSQV-OCKHKDLRSA-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 |
|---|
Properties
| Molecular Weight: 356.31 | Molecular Weight (Monoisotopic): 356.0921 | AlogP: 3.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.26 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.10 | CX Basic pKa: | CX LogP: 2.67 | CX LogD: 1.28 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.31 | Np Likeness Score: -1.02 |
References
| 1. PubChem BioAssay data set, |
