ID: ALA1288928
Chembl Id: CHEMBL1288928
Cas Number: 22926-55-2
PubChem CID: 569121
Max Phase: Preclinical
Molecular Formula: C10H6F3N3OS
Molecular Weight: 273.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1nnc(-c2ccccc2)s1)C(F)(F)F
Standard InChI: InChI=1S/C10H6F3N3OS/c11-10(12,13)8(17)14-9-16-15-7(18-9)6-4-2-1-3-5-6/h1-5H,(H,14,16,17)
Standard InChI Key: HVJQDWUYSVRXKC-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: 273.24 | Molecular Weight (Monoisotopic): 273.0184 | AlogP: 2.71 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.88 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.06 | CX Basic pKa: ┄ | CX LogP: 2.83 | CX LogD: 1.79 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.91 | Np Likeness Score: -2.10 |
| 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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