ID: ALA583391
Chembl Id: CHEMBL583391
Cas Number: 25958-42-3
PubChem CID: 5113836
Max Phase: Preclinical
Molecular Formula: C7H11N3OS
Molecular Weight: 185.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(=O)Nc1nnc(CC)s1
Standard InChI: InChI=1S/C7H11N3OS/c1-3-5(11)8-7-10-9-6(4-2)12-7/h3-4H2,1-2H3,(H,8,10,11)
Standard InChI Key: BVQWQLKHBYNOIX-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: 185.25 | Molecular Weight (Monoisotopic): 185.0623 | AlogP: 1.45 | #Rotatable Bonds: 3 |
| 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: 7.00 | CX Basic pKa: ┄ | CX LogP: 1.19 | CX LogD: 0.70 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.78 | Np Likeness Score: -3.18 |
| 1. Cressier D, Prouillac C, Hernandez P, Amourette C, Diserbo M, Lion C, Rima G.. (2009) Synthesis, antioxidant properties and radioprotective effects of new benzothiazoles and thiadiazoles., 17 (14): [PMID:19502068] [10.1016/j.bmc.2009.05.039] |
| 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] |
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