ID: ALA1288883
Chembl Id: CHEMBL1288883
Cas Number: 55114-97-1
PubChem CID: 1500001
Max Phase: Preclinical
Molecular Formula: C4H4BrN3OS
Molecular Weight: 222.07
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1nnc(Br)s1
Standard InChI: InChI=1S/C4H4BrN3OS/c1-2(9)6-4-8-7-3(5)10-4/h1H3,(H,6,8,9)
Standard InChI Key: XODMOHWEZASFFP-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: 222.07 | Molecular Weight (Monoisotopic): 220.9258 | AlogP: 1.26 | #Rotatable Bonds: 1 |
| 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: 6.88 | CX Basic pKa: ┄ | CX LogP: 0.73 | CX LogD: 0.17 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.78 | Np Likeness Score: -2.18 |
| 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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