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ID: ALA1607639
Max Phase: Preclinical
Molecular Formula: C19H15FN4O2S
Molecular Weight: 382.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cc2ccccc2o1
Standard InChI: InChI=1S/C19H15FN4O2S/c1-24-18(16-9-12-5-2-3-8-15(12)26-16)22-23-19(24)27-11-17(25)21-14-7-4-6-13(20)10-14/h2-10H,11H2,1H3,(H,21,25)
Standard InChI Key: DPOJDEIOGOVQAY-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 |
|---|
Properties
| Molecular Weight: 382.42 | Molecular Weight (Monoisotopic): 382.0900 | AlogP: 4.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.17 | CX Basic pKa: 0.41 | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -2.34 |
References
| 1. PubChem BioAssay data set, |
