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ID: ALA3214446
Max Phase: Preclinical
Molecular Formula: C12H9N5OS
Molecular Weight: 271.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Sc1nnc(-c2ccccn2)n1/N=C/c1ccco1
Standard InChI: InChI=1S/C12H9N5OS/c19-12-16-15-11(10-5-1-2-6-13-10)17(12)14-8-9-4-3-7-18-9/h1-8H,(H,16,19)/b14-8+
Standard InChI Key: LRTCEGYIQOZDHH-RIYZIHGNSA-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: 271.31 | Molecular Weight (Monoisotopic): 271.0528 | AlogP: 2.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.10 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.15 | CX Basic pKa: 0.31 | CX LogP: 1.40 | CX LogD: 0.98 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.58 | Np Likeness Score: -2.44 |
References
| 1. PubChem BioAssay data set, |
