ID: ALA1288962
Chembl Id: CHEMBL1288962
Cas Number: 42458-71-9
PubChem CID: 148450
Max Phase: Preclinical
Molecular Formula: C5H3ClF3N3OS
Molecular Weight: 245.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCl)Nc1nnc(C(F)(F)F)s1
Standard InChI: InChI=1S/C5H3ClF3N3OS/c6-1-2(13)10-4-12-11-3(14-4)5(7,8)9/h1H2,(H,10,12,13)
Standard InChI Key: IRJUPVZWCCPWBT-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: 245.61 | Molecular Weight (Monoisotopic): 244.9637 | AlogP: 1.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.71 | CX Basic pKa: ┄ | CX LogP: 1.46 | CX LogD: 0.79 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.81 | Np Likeness Score: -2.71 |
| 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] |
Source(1):
