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SID17509448
ID: ALA1523757
Chembl Id: CHEMBL1523757
PubChem CID: 3261845
Max Phase: Preclinical
Molecular Formula: C20H14FN3O2S2
Molecular Weight: 411.48
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(Nn1c(SCc2ccc(F)cc2)nc2ccsc2c1=O)c1ccccc1
Standard InChI: InChI=1S/C20H14FN3O2S2/c21-15-8-6-13(7-9-15)12-28-20-22-16-10-11-27-17(16)19(26)24(20)23-18(25)14-4-2-1-3-5-14/h1-11H,12H2,(H,23,25)
Standard InChI Key: KVPGHBICSUXUCQ-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: 411.48 | Molecular Weight (Monoisotopic): 411.0511 | AlogP: 4.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.99 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.46 | CX Basic pKa: ┄ | CX LogP: 5.09 | CX LogD: 5.09 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: -2.28 |
References
| 1. PubChem BioAssay data set, |
