6-(3,5-Dibromophenyl)-2,3,4,5-tetrahydropyridine

ID: ALA3759852

Chembl Id: CHEMBL3759852

PubChem CID: 127026745

Max Phase: Preclinical

Molecular Formula: C11H11Br2N

Molecular Weight: 317.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Brc1cc(Br)cc(C2=NCCCC2)c1

Standard InChI:  InChI=1S/C11H11Br2N/c12-9-5-8(6-10(13)7-9)11-3-1-2-4-14-11/h5-7H,1-4H2

Standard InChI Key:  KKFHJNUEMBWTSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3759852

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Molecule Features

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

Calculated Properties

Molecular Weight: 317.02

Molecular Weight (Monoisotopic): 314.9258

AlogP: 4.18

#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: 5.38

CX LogP: 3.98

CX LogD: 3.97

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.74

Np Likeness Score: -0.28

References

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]

Source

Source(1):

• Scientific Literature