ID: ALA405846
Chembl Id: CHEMBL405846
PubChem CID: 44450521
Max Phase: Preclinical
Molecular Formula: C9H6BrNO2
Molecular Weight: 240.06
Molecule Type: Small molecule
Associated Items:
Synonyms: 6-(Bromoacetyl)Isoindolyn-One | 6-(bromoacetyl)isoindolyn-one|CHEMBL405846
Canonical SMILES: O=C(Br)c1ccc2c(c1)C(=O)NC2
Standard InChI: InChI=1S/C9H6BrNO2/c10-8(12)5-1-2-6-4-11-9(13)7(6)3-5/h1-3H,4H2,(H,11,13)
Standard InChI Key: LEFRYFSYAWRTAF-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: 240.06 | Molecular Weight (Monoisotopic): 238.9582 | AlogP: 1.47 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.55 | CX Basic pKa: ┄ | CX LogP: 1.14 | CX LogD: 1.14 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.76 | Np Likeness Score: 0.07 |
| 1. Maugeri C, Alisi MA, Apicella C, Cellai L, Dragone P, Fioravanzo E, Florio S, Furlotti G, Mangano G, Ombrato R, Luisi R, Pompei R, Rincicotti V, Russo V, Vitiello M, Cazzolla N.. (2008) New anti-viral drugs for the treatment of the common cold., 16 (6): [PMID:18248816] [10.1016/j.bmc.2007.12.030] |
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