The store will not work correctly when cookies are disabled.
ID: ALA1559765
Max Phase: Preclinical
Molecular Formula: C12H12N2OS
Molecular Weight: 232.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1csc2c1CCCC2)n1cccn1
Standard InChI: InChI=1S/C12H12N2OS/c15-12(14-7-3-6-13-14)10-8-16-11-5-2-1-4-9(10)11/h3,6-8H,1-2,4-5H2
Standard InChI Key: YREXHXNSUMZDHN-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 |
|---|
Properties
| Molecular Weight: 232.31 | Molecular Weight (Monoisotopic): 232.0670 | AlogP: 2.51 | #Rotatable Bonds: 1 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.76 | Np Likeness Score: -2.28 |
References
| 1. PubChem BioAssay data set, |
