ID: ALA5203605
Chembl Id: CHEMBL5203605
PubChem CID: 83557584
Max Phase: Preclinical
Molecular Formula: C11H7F3N2O3
Molecular Weight: 272.18
Associated Items:
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
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| 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 |
| 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] |
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