ID: ALA1288929
Chembl Id: CHEMBL1288929
PubChem CID: 1500016
Max Phase: Preclinical
Molecular Formula: C8H9F3N4O2S
Molecular Weight: 282.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1nnc(N2CCOCC2)s1)C(F)(F)F
Standard InChI: InChI=1S/C8H9F3N4O2S/c9-8(10,11)5(16)12-6-13-14-7(18-6)15-1-3-17-4-2-15/h1-4H2,(H,12,13,16)
Standard InChI Key: XBDOVSVKAXDFSJ-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: 282.25 | Molecular Weight (Monoisotopic): 282.0398 | AlogP: 0.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.35 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.16 | CX Basic pKa: ┄ | CX LogP: 1.38 | CX LogD: 0.38 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -2.57 |
| 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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