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ID: ALA1361464
Max Phase: Preclinical
Molecular Formula: C18H12F2N4OS
Molecular Weight: 370.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1nc(SCc2ccc(F)cc2)nc2c1cnn2-c1ccc(F)cc1
Standard InChI: InChI=1S/C18H12F2N4OS/c19-12-3-1-11(2-4-12)10-26-18-22-16-15(17(25)23-18)9-21-24(16)14-7-5-13(20)6-8-14/h1-9H,10H2,(H,22,23,25)
Standard InChI Key: NSCIFUGELZRSPZ-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: 370.38 | Molecular Weight (Monoisotopic): 370.0700 | AlogP: 4.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.81 | CX Basic pKa: 0.23 | CX LogP: 5.03 | CX LogD: 5.03 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -2.24 |
References
| 1. PubChem BioAssay data set, |
