The store will not work correctly when cookies are disabled.
SID51086662
ID: ALA1503648
Chembl Id: CHEMBL1503648
Cas Number: 893385-06-3
PubChem CID: 8487890
Max Phase: Preclinical
Molecular Formula: C16H14FN3O2S
Molecular Weight: 331.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(CSc1nccn1Cc1ccco1)Nc1ccccc1F
Standard InChI: InChI=1S/C16H14FN3O2S/c17-13-5-1-2-6-14(13)19-15(21)11-23-16-18-7-8-20(16)10-12-4-3-9-22-12/h1-9H,10-11H2,(H,19,21)
Standard InChI Key: OBOYDEUKXTYTSE-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: 331.37 | Molecular Weight (Monoisotopic): 331.0791 | AlogP: 3.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.66 | CX Basic pKa: 4.82 | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -2.82 |
References
| 1. PubChem BioAssay data set, |
