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SID24802939
ID: ALA1569076
Chembl Id: CHEMBL1569076
PubChem CID: 891589
Max Phase: Preclinical
Molecular Formula: C10H13N3O2S2
Molecular Weight: 271.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: NS(=O)(=O)c1ccc(NC(S)=NC2CC2)cc1
Standard InChI: InChI=1S/C10H13N3O2S2/c11-17(14,15)9-5-3-8(4-6-9)13-10(16)12-7-1-2-7/h3-7H,1-2H2,(H2,11,14,15)(H2,12,13,16)
Standard InChI Key: LKZHBUZAWUGNOM-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 271.37 | Molecular Weight (Monoisotopic): 271.0449 | AlogP: 1.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.55 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.67 | CX Basic pKa: 5.34 | CX LogP: 1.50 | CX LogD: 0.95 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.44 | Np Likeness Score: -1.37 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
