ID: ALA3228396
Chembl Id: CHEMBL3228396
PubChem CID: 90654296
Max Phase: Preclinical
Molecular Formula: C7H10F2N2O3S
Molecular Weight: 140.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/N=c1\cccc(F)n1C.O=S(=O)(O)F
Standard InChI: InChI=1S/C7H9FN2.FHO3S/c1-9-7-5-3-4-6(8)10(7)2;1-5(2,3)4/h3-5H,1-2H3;(H,2,3,4)/b9-7+;
Standard InChI Key: FDZPFWNIDSRQDW-BXTVWIJMSA-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: 140.16 | Molecular Weight (Monoisotopic): 140.0750 | AlogP: 0.69 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 17.29 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.52 | CX LogP: 1.01 | CX LogD: -0.94 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.47 | Np Likeness Score: -0.91 |
| 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] |
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