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SID24816491
ID: ALA1346032
Chembl Id: CHEMBL1346032
PubChem CID: 4234758
Max Phase: Preclinical
Molecular Formula: C15H10FN3O2S
Molecular Weight: 315.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: N#CC1=C(S)N(c2ccc(F)cc2)C(c2ccco2)NC1=O
Standard InChI: InChI=1S/C15H10FN3O2S/c16-9-3-5-10(6-4-9)19-13(12-2-1-7-21-12)18-14(20)11(8-17)15(19)22/h1-7,13,22H,(H,18,20)
Standard InChI Key: JCUQLBFYUSWHNG-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: 315.33 | Molecular Weight (Monoisotopic): 315.0478 | AlogP: 2.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.27 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.33 | CX Basic pKa: ┄ | CX LogP: 3.11 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
