ID: ALA1995431
Chembl Id: CHEMBL1995431
PubChem CID: 32250470
Max Phase: Preclinical
Molecular Formula: C15H13F3N4O4
Molecular Weight: 370.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
Standard InChI: InChI=1S/C15H13F3N4O4/c16-15(17,18)10-1-3-12(19-9-10)20-5-7-21(8-6-20)14(23)11-2-4-13(26-11)22(24)25/h1-4,9H,5-8H2
Standard InChI Key: FONPGJWDOOKMCX-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: Small molecule | 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: 370.29 | Molecular Weight (Monoisotopic): 370.0889 | AlogP: 2.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.25 | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -2.46 |
| 1. PubChem BioAssay data set, |
Source(1):
