3,6-Diazabicyclo[3.1.1]heptan-3-yl((1S,2R)-2-fluorocyclopropyl)methanone

ID: ALA3329540

Chembl Id: CHEMBL3329540

PubChem CID: 53242107

Max Phase: Preclinical

Molecular Formula: C9H13FN2O

Molecular Weight: 184.21

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C([C@@H]1C[C@H]1F)N1CC2CC(C1)N2

Standard InChI:  InChI=1S/C9H13FN2O/c10-8-2-7(8)9(13)12-3-5-1-6(4-12)11-5/h5-8,11H,1-4H2/t5?,6?,7-,8-/m1/s1

Standard InChI Key:  AQYPBNGIIYVIBQ-DWYQZRHDSA-N

Associated Targets(Human)

CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CHRNB2 Tclin Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (91 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 184.21Molecular Weight (Monoisotopic): 184.1012AlogP: -0.08#Rotatable Bonds: 1
Polar Surface Area: 32.34Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.13CX LogP: -0.67CX LogD: -2.40
Aromatic Rings: Heavy Atoms: 13QED Weighted: 0.62Np Likeness Score: -0.16

References

1. Strachan JP, Kombo DC, Mazurov A, Heemstra R, Bhatti BS, Akireddy R, Murthy S, Miao L, Jett JE, Speake J, Bencherif M..  (2014)  Identification and pharmacological characterization of 3,6-diazabicyclo[3.1.1]heptane-3-carboxamides as novel ligands for the α4β2 and α6/α3β2β3 nicotinic acetylcholine receptors (nAChRs).,  86  [PMID:25147147] [10.1016/j.ejmech.2014.08.019]

Source