ID: ALA3759225
Chembl Id: CHEMBL3759225
PubChem CID: 127024854
Max Phase: Preclinical
Molecular Formula: C11H12BrN
Molecular Weight: 238.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Brc1cccc(C2=NCCCC2)c1
Standard InChI: InChI=1S/C11H12BrN/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h3-5,8H,1-2,6-7H2
Standard InChI Key: IAPFRWYGZQXILQ-UHFFFAOYSA-N
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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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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 238.13 | Molecular Weight (Monoisotopic): 237.0153 | AlogP: 3.42 | #Rotatable Bonds: 1 |
| Polar Surface Area: 12.36 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.02 | CX LogP: 3.21 | CX LogD: 3.19 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.71 | Np Likeness Score: -0.73 |
| 1. Matera C, Quadri M, Sciaccaluga M, Pomè DY, Fasoli F, De Amici M, Fucile S, Gotti C, Dallanoce C, Grazioso G.. (2016) Modification of the anabaseine pyridine nucleus allows achieving binding and functional selectivity for the α3β4 nicotinic acetylcholine receptor subtype., 108 [PMID:26706350] [10.1016/j.ejmech.2015.11.045] |
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