ID: ALA3228388
Chembl Id: CHEMBL3228388
PubChem CID: 90654284
Max Phase: Preclinical
Molecular Formula: C7H8BrF3N2
Molecular Weight: 176.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.N=c1ccccn1CC(F)(F)F
Standard InChI: InChI=1S/C7H7F3N2.BrH/c8-7(9,10)5-12-4-2-1-3-6(12)11;/h1-4,11H,5H2;1H
Standard InChI Key: UPMNWMHVXPWAEM-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: 176.14 | Molecular Weight (Monoisotopic): 176.0561 | AlogP: 1.53 | #Rotatable Bonds: 1 |
| 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: 10.89 | CX LogP: 1.36 | CX LogD: -1.02 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.67 | Np Likeness Score: -1.31 |
| 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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