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SID87326003
ID: ALA1726592
Chembl Id: CHEMBL1726592
PubChem CID: 44593870
Max Phase: Preclinical
Molecular Formula: C14H8F3NOS
Molecular Weight: 295.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=c1c2cc(C(F)(F)F)ccc2sn1-c1ccccc1
Standard InChI: InChI=1S/C14H8F3NOS/c15-14(16,17)9-6-7-12-11(8-9)13(19)18(20-12)10-4-2-1-3-5-10/h1-8H
Standard InChI Key: SVRPCKORFHWVIP-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: 295.29 | Molecular Weight (Monoisotopic): 295.0279 | AlogP: 4.07 | #Rotatable Bonds: 1 |
| Polar Surface Area: 22.00 | Molecular Species: ┄ | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: -1.26 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
