ID: ALA3228401
Chembl Id: CHEMBL3228401
PubChem CID: 90654304
Max Phase: Preclinical
Molecular Formula: C5H8BrN3
Molecular Weight: 109.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.Cn1ccncc1=N
Standard InChI: InChI=1S/C5H7N3.BrH/c1-8-3-2-7-4-5(8)6;/h2-4,6H,1H3;1H
Standard InChI Key: SSLUIWIGJCDQSA-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: 109.13 | Molecular Weight (Monoisotopic): 109.0640 | AlogP: -0.10 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 41.67 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.99 | CX LogP: 0.09 | CX LogD: -2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 8 | QED Weighted: 0.50 | Np Likeness Score: -1.13 |
| 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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