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SID24828275
ID: ALA1610909
Chembl Id: CHEMBL1610909
PubChem CID: 2102301
Max Phase: Preclinical
Molecular Formula: C16H13FN2O2S
Molecular Weight: 316.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1nc2ccc(NC(=O)COc3cccc(F)c3)cc2s1
Standard InChI: InChI=1S/C16H13FN2O2S/c1-10-18-14-6-5-12(8-15(14)22-10)19-16(20)9-21-13-4-2-3-11(17)7-13/h2-8H,9H2,1H3,(H,19,20)
Standard InChI Key: UAPCJERSCHXJNX-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: 316.36 | Molecular Weight (Monoisotopic): 316.0682 | AlogP: 3.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.41 | CX Basic pKa: 2.99 | CX LogP: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -2.80 |
References
| 1. PubChem BioAssay data set, |
