ID: ALA1288884
Chembl Id: CHEMBL1288884
PubChem CID: 52943391
Max Phase: Preclinical
Molecular Formula: C12H11N3O2S
Molecular Weight: 261.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1nnc(C(=O)c2ccc(C)cc2)s1
Standard InChI: InChI=1S/C12H11N3O2S/c1-7-3-5-9(6-4-7)10(17)11-14-15-12(18-11)13-8(2)16/h3-6H,1-2H3,(H,13,15,16)
Standard InChI Key: QSDCGOZXBHVRIN-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: 261.31 | Molecular Weight (Monoisotopic): 261.0572 | AlogP: 2.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.88 | CX Basic pKa: ┄ | CX LogP: 2.02 | CX LogD: 1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: -1.67 |
| 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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