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ID: ALA1721637
Max Phase: Preclinical
Molecular Formula: C10H11N3OS
Molecular Weight: 221.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(Oc1ccccc1)c1nnc(N)s1
Standard InChI: InChI=1S/C10H11N3OS/c1-7(9-12-13-10(11)15-9)14-8-5-3-2-4-6-8/h2-7H,1H3,(H2,11,13)
Standard InChI Key: OYNCXTKLAZBINA-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: 221.29 | Molecular Weight (Monoisotopic): 221.0623 | AlogP: 2.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.07 | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.86 | Np Likeness Score: -1.43 |
References
| 1. PubChem BioAssay data set, |
