| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3415641
Max Phase: Preclinical
Molecular Formula: C20H19FN4O5
Molecular Weight: 351.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1Oc2ccccc2/C(=N\OCc2ccc(F)cc2)[C@H]1n1ccnc1.O=[N+]([O-])O
Standard InChI: InChI=1S/C20H18FN3O2.HNO3/c1-14-20(24-11-10-22-13-24)19(17-4-2-3-5-18(17)26-14)23-25-12-15-6-8-16(21)9-7-15;2-1(3)4/h2-11,13-14,20H,12H2,1H3;(H,2,3,4)/b23-19+;/t14-,20-;/m0./s1
Standard InChI Key: LUBDDTPUUHDPTG-NNNNQTNWSA-N
Associated Targets(non-human)
Nannizzia gypsea 2039 Activities
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: 351.38 | Molecular Weight (Monoisotopic): 351.1383 | AlogP: 3.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.64 | 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: 6.69 | CX LogP: 3.86 | CX LogD: 3.81 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -0.77 |
References
| 1. Emami S, Ghanbarimasir Z.. (2015) Recent advances of chroman-4-one derivatives: synthetic approaches and bioactivities., 93 [PMID:25743215] [10.1016/j.ejmech.2015.02.048] |
Source
Source(1):