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SID17431970
ID: ALA1579998
Chembl Id: CHEMBL1579998
PubChem CID: 1297006
Max Phase: Preclinical
Molecular Formula: C14H14ClN3O2S2
Molecular Weight: 355.87
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: NS(=O)(=O)c1ccc(NC(S)=NCc2cccc(Cl)c2)cc1
Standard InChI: InChI=1S/C14H14ClN3O2S2/c15-11-3-1-2-10(8-11)9-17-14(21)18-12-4-6-13(7-5-12)22(16,19)20/h1-8H,9H2,(H2,16,19,20)(H2,17,18,21)
Standard InChI Key: RRUSFYDULQZPSW-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: 355.87 | Molecular Weight (Monoisotopic): 355.0216 | AlogP: 2.89 | #Rotatable Bonds: 4 |
| 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: 6.53 | CX Basic pKa: 5.02 | CX LogP: 3.33 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.45 | Np Likeness Score: -1.86 |
References
| 1. PubChem BioAssay data set, |
