ID: ALA3228389
Chembl Id: CHEMBL3228389
PubChem CID: 90654286
Max Phase: Preclinical
Molecular Formula: C8H10BrF3N2
Molecular Weight: 190.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.Cn1cccc/c1=N\CC(F)(F)F
Standard InChI: InChI=1S/C8H9F3N2.BrH/c1-13-5-3-2-4-7(13)12-6-8(9,10)11;/h2-5H,6H2,1H3;1H/b12-7+;
Standard InChI Key: JYFLTWPQGNTBQV-RRAJOLSVSA-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: 190.17 | Molecular Weight (Monoisotopic): 190.0718 | AlogP: 1.49 | #Rotatable Bonds: 1 |
| Polar Surface Area: 17.29 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.71 | CX Basic pKa: 10.61 | CX LogP: 0.92 | CX LogD: -0.66 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.64 | Np Likeness Score: -1.30 |
| 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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