ID: ALA5288308
Chembl Id: CHEMBL5288308
Max Phase: Preclinical
Molecular Formula: C14H9F3N2O5S
Molecular Weight: 374.30
Associated Items:
Canonical SMILES: O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)c1
Standard InChI: InChI=1S/C14H9F3N2O5S/c15-14(16,17)9-3-1-2-4-11(9)25(23,24)19-12(20)10-7-8(13(21)22)5-6-18-10/h1-7H,(H,19,20)(H,21,22)
Standard InChI Key: HOTVJDXEJLACLN-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: 374.30 | Molecular Weight (Monoisotopic): 374.0184 | AlogP: 1.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.43 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.08 | CX Basic pKa: ┄ | CX LogP: 1.70 | CX LogD: -2.17 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: -1.27 |
| 1. Perry GS, Das M, Woon ECY.. (2021) Inhibition of AlkB Nucleic Acid Demethylases: Promising New Epigenetic Targets., 64 (23.0): [PMID:34792334] [10.1021/acs.jmedchem.1c01694] |
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