ID: ALA173915
Chembl Id: CHEMBL173915
Cas Number: 333459-61-3
PubChem CID: 1481788
Max Phase: Preclinical
Molecular Formula: C12H13N3O2S2
Molecular Weight: 295.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(CSc2nnc(NC(C)=O)s2)c1
Standard InChI: InChI=1S/C12H13N3O2S2/c1-8(16)13-11-14-15-12(19-11)18-7-9-4-3-5-10(6-9)17-2/h3-6H,7H2,1-2H3,(H,13,14,16)
Standard InChI Key: KOPLZCONAQDVKH-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: 295.39 | Molecular Weight (Monoisotopic): 295.0449 | AlogP: 2.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.97 | CX Basic pKa: ┄ | CX LogP: 2.45 | CX LogD: 1.94 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -2.60 |
| 1. Clerici F, Pocar D, Guido M, Loche A, Perlini V, Brufani M.. (2001) Synthesis of 2-amino-5-sulfanyl-1,3,4-thiadiazole derivatives and evaluation of their antidepressant and anxiolytic activity., 44 (6): [PMID:11300875] [10.1021/jm001027w] |
| 2. 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):
