ID: ALA3228391
Chembl Id: CHEMBL3228391
PubChem CID: 90654289
Max Phase: Preclinical
Molecular Formula: C9H15BrN2O
Molecular Weight: 148.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.Cn1cccc/c1=N\C1CC1.O
Standard InChI: InChI=1S/C9H12N2.BrH.H2O/c1-11-7-3-2-4-9(11)10-8-5-6-8;;/h2-4,7-8H,5-6H2,1H3;1H;1H2/b10-9+;;
Standard InChI Key: NEYLKHOPVMLKNK-TTWKNDKESA-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: 148.21 | Molecular Weight (Monoisotopic): 148.1000 | AlogP: 1.09 | #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: ┄ | CX Basic pKa: 12.14 | CX LogP: 1.09 | CX LogD: -1.32 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.57 | Np Likeness Score: -0.95 |
| 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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