ID: ALA5203668
Max Phase: Preclinical
Molecular Formula: C17H21F2N3O
Molecular Weight: 321.37
Associated Items:
Representations
Canonical SMILES: Fc1ccc2c(CNCC3(N4CCC(F)C4)COC3)c[nH]c2c1
Standard InChI: InChI=1S/C17H21F2N3O/c18-13-1-2-15-12(7-21-16(15)5-13)6-20-9-17(10-23-11-17)22-4-3-14(19)8-22/h1-2,5,7,14,20-21H,3-4,6,8-11H2
Standard InChI Key: XAKCEAXCSWHTFO-UHFFFAOYSA-N
Molecule Features
| 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 |
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: 321.37 | Molecular Weight (Monoisotopic): 321.1653 | AlogP: 2.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.29 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.25 | CX LogP: 1.71 | CX LogD: -0.13 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.89 | Np Likeness Score: -0.71 |
References
| 1. Huff S, Kummetha IR, Zhang L, Wang L, Bray W, Yin J, Kelley V, Wang Y, Rana TM.. (2022) Rational Design and Optimization of m6A-RNA Demethylase FTO Inhibitors as Anticancer Agents., 65 (16.0): [PMID:35939803] [10.1021/acs.jmedchem.1c02075] |
Source
Source(1):