ID: ALA3228398
Chembl Id: CHEMBL3228398
PubChem CID: 90654299
Max Phase: Preclinical
Molecular Formula: C8H14FN3O3S
Molecular Weight: 151.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/N=c1\cccc(NC)n1C.O=S(=O)(O)F
Standard InChI: InChI=1S/C8H13N3.FHO3S/c1-9-7-5-4-6-8(10-2)11(7)3;1-5(2,3)4/h4-6,9H,1-3H3;(H,2,3,4)/b10-8+;
Standard InChI Key: VCKZNIKGCPSMDQ-VRTOBVRTSA-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: 151.21 | Molecular Weight (Monoisotopic): 151.1109 | AlogP: 0.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.32 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 13.93 | CX LogP: 0.56 | CX LogD: -1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.63 | Np Likeness Score: -0.69 |
| 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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