The store will not work correctly when cookies are disabled.
SID24815762
ID: ALA1340905
Chembl Id: CHEMBL1340905
Cas Number: 872723-11-0
PubChem CID: 7207110
Max Phase: Preclinical
Molecular Formula: C16H13N3O2S
Molecular Weight: 311.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccccc1
Standard InChI: InChI=1S/C16H13N3O2S/c20-15(17-12-5-2-1-3-6-12)11-22-16-9-8-13(18-19-16)14-7-4-10-21-14/h1-10H,11H2,(H,17,20)
Standard InChI Key: CNYWYYPTPREXIJ-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: 311.37 | Molecular Weight (Monoisotopic): 311.0728 | AlogP: 3.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.65 | CX Basic pKa: 0.40 | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -2.36 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
