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SID22409429
ID: ALA1433257
Chembl Id: CHEMBL1433257
PubChem CID: 830219
Max Phase: Preclinical
Molecular Formula: C9H15N3O2S2
Molecular Weight: 261.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CN1CCN(NS(=O)(=O)c2cccs2)CC1
Standard InChI: InChI=1S/C9H15N3O2S2/c1-11-4-6-12(7-5-11)10-16(13,14)9-3-2-8-15-9/h2-3,8,10H,4-7H2,1H3
Standard InChI Key: UETMPJKFJIAYFF-UHFFFAOYSA-N
Associated Targets(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: 261.37 | Molecular Weight (Monoisotopic): 261.0606 | AlogP: 0.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.62 | CX Basic pKa: 6.04 | CX LogP: 0.24 | CX LogD: 0.21 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.84 | Np Likeness Score: -1.95 |
References
| 1. PubChem BioAssay data set, |
