ID: ALA1288963
Chembl Id: CHEMBL1288963
PubChem CID: 52942226
Max Phase: Preclinical
Molecular Formula: C7H5F3N2O3S
Molecular Weight: 254.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCC(=O)c1nnc(C(F)(F)F)s1
Standard InChI: InChI=1S/C7H5F3N2O3S/c8-7(9,10)6-12-11-5(16-6)3(13)1-2-4(14)15/h1-2H2,(H,14,15)
Standard InChI Key: VVVFOQXWTSSZSR-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: 254.19 | Molecular Weight (Monoisotopic): 253.9973 | AlogP: 1.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.15 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.29 | CX Basic pKa: ┄ | CX LogP: 0.76 | CX LogD: -2.66 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: -1.08 |
| 1. Schüttelkopf AW, Gros L, Blair DE, Frearson JA, van Aalten DM, Gilbert IH.. (2010) Acetazolamide-based fungal chitinase inhibitors., 18 (23): [PMID:21044846] [10.1016/j.bmc.2010.09.062] |
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