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ID: ALA5203605
Max Phase: Preclinical
Molecular Formula: C11H7F3N2O3
Molecular Weight: 272.18
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(O)n(-c2cccc(C(F)(F)F)c2)n1
Standard InChI: InChI=1S/C11H7F3N2O3/c12-11(13,14)6-2-1-3-7(4-6)16-9(17)5-8(15-16)10(18)19/h1-5,17H,(H,18,19)
Standard InChI Key: VBTBURGKMCKOJC-UHFFFAOYSA-N
Associated Targets(Human)
ALKBH5 Tchem RNA demethylase ALKBH5 (134 Activities)
FTO Tchem Alpha-ketoglutarate-dependent dioxygenase FTO (473 Activities)
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ALKBH1 Tbio Nucleic acid dioxygenase ALKBH1 (2 Activities)
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ALKBH2 Tbio DNA oxidative demethylase ALKBH2 (19 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 272.18 | Molecular Weight (Monoisotopic): 272.0409 | AlogP: 2.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 75.35 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.12 | CX Basic pKa: | CX LogP: 2.77 | CX LogD: -1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -1.63 |
References
| 1. Fang Z, Mu B, Liu Y, Guo N, Xiong L, Guo Y, Xia A, Zhang R, Zhang H, Yao R, Fan Y, Li L, Yang S, Xiang R.. (2022) Discovery of a potent, selective and cell active inhibitor of m6A demethylase ALKBH5., 238 [PMID:35597008] [10.1016/j.ejmech.2022.114446] |
Source
Source(1):