ID: ALA3228403
Chembl Id: CHEMBL3228403
PubChem CID: 90654307
Max Phase: Preclinical
Molecular Formula: C8H9BrN2
Molecular Weight: 133.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[n+]1ccccc1CC#N.[Br-]
Standard InChI: InChI=1S/C8H9N2.BrH/c1-10-7-3-2-4-8(10)5-6-9;/h2-4,7H,5H2,1H3;1H/q+1;/p-1
Standard InChI Key: DHMCYTPOIKMKAQ-UHFFFAOYSA-M
| 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: 133.17 | Molecular Weight (Monoisotopic): 133.0760 | AlogP: 0.58 | #Rotatable Bonds: 1 |
| Polar Surface Area: 27.67 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.39 | CX Basic pKa: ┄ | CX LogP: -3.57 | CX LogD: -3.57 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.51 | Np Likeness Score: -0.60 |
| 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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