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SID24794379
ID: ALA1322542
Chembl Id: CHEMBL1322542
PubChem CID: 892446
Max Phase: Preclinical
Molecular Formula: C13H19N3O2S2
Molecular Weight: 313.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: NS(=O)(=O)c1ccc(NC(S)=NC2CCCCC2)cc1
Standard InChI: InChI=1S/C13H19N3O2S2/c14-20(17,18)12-8-6-11(7-9-12)16-13(19)15-10-4-2-1-3-5-10/h6-10H,1-5H2,(H2,14,17,18)(H2,15,16,19)
Standard InChI Key: VDHAPQOXKYQZDW-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: 313.45 | Molecular Weight (Monoisotopic): 313.0919 | AlogP: 2.36 | #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: 6.77 | CX Basic pKa: 5.35 | CX LogP: 2.82 | CX LogD: 2.33 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.45 | Np Likeness Score: -1.21 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
