ID: ALA1288961
Chembl Id: CHEMBL1288961
Cas Number: 15777-46-5
PubChem CID: 2301738
Max Phase: Preclinical
Molecular Formula: C8H12ClN3OS
Molecular Weight: 233.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)Cc1nnc(NC(=O)CCl)s1
Standard InChI: InChI=1S/C8H12ClN3OS/c1-5(2)3-7-11-12-8(14-7)10-6(13)4-9/h5H,3-4H2,1-2H3,(H,10,12,13)
Standard InChI Key: LCHPALYUNYHSIQ-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: 233.72 | Molecular Weight (Monoisotopic): 233.0390 | AlogP: 1.91 | #Rotatable Bonds: 4 |
| 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: 6.85 | CX Basic pKa: ┄ | CX LogP: 1.76 | CX LogD: 1.17 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.81 | Np Likeness Score: -2.54 |
| 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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