ID: ALA3228395
Chembl Id: CHEMBL3228395
PubChem CID: 90654294
Max Phase: Preclinical
Molecular Formula: C6H8F2N2O3S
Molecular Weight: 126.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(F)cccc1=N.O=S(=O)(O)F
Standard InChI: InChI=1S/C6H7FN2.FHO3S/c1-9-5(7)3-2-4-6(9)8;1-5(2,3)4/h2-4,8H,1H3;(H,2,3,4)
Standard InChI Key: DYAJQIZOSYQKHB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 126.13 | Molecular Weight (Monoisotopic): 126.0593 | AlogP: 0.64 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 28.78 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.27 | CX LogP: 0.78 | CX LogD: -1.50 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.49 | Np Likeness Score: -0.25 |
| 1. Rokach J, Hamel P, Hunter NR, Reader G, Rooney CS, Anderson PS, Cragoe EJ, Mandel LR.. (1979) Cyclic amidine inhibitors of indolamine N-methyltransferase., 22 (3): [PMID:423205] [10.1021/jm00189a004] |
Source(1):
