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ID: ALA3276432
Chembl Id: CHEMBL3276432
PubChem CID: 19762112
Max Phase: Preclinical
Molecular Formula: C9H12BrNO2
Molecular Weight: 166.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OCC[n+]1ccccc1.[Br-]
Standard InChI: InChI=1S/C9H12NO2.BrH/c1-9(11)12-8-7-10-5-3-2-4-6-10;/h2-6H,7-8H2,1H3;1H/q+1;/p-1
Standard InChI Key: XEEGDFSSWVXHER-UHFFFAOYSA-M
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Molecular Weight: 166.20 | Molecular Weight (Monoisotopic): 166.0863 | AlogP: 0.54 | #Rotatable Bonds: 3 |
Polar Surface Area: 30.18 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -3.44 | CX LogD: -3.44 |
Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.48 | Np Likeness Score: 0.34 |
1. Chen WS, Cocolas GH, Cavallito CJ, Chai KJ.. (1977) Potent reversible anticholinesterase agents. Bis- and mono-N-substituted benzoquinolinium halides., 20 (12): [PMID:592327] [10.1021/jm00222a016] |
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