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

ID: ALA3329539

Chembl Id: CHEMBL3329539

PubChem CID: 69920710

Max Phase: Preclinical

Molecular Formula: C9H13FN2O

Molecular Weight: 184.21

Molecule Type: Small molecule

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-/m0/s1

Standard InChI Key:  AQYPBNGIIYVIBQ-GHNGIAPOSA-N

Alternative Forms

1. Parent:

   

   ALA3329539

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

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: 184.21

Molecular Weight (Monoisotopic): 184.1012

AlogP: -0.08

#Rotatable Bonds: 1

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.13

CX LogP: -0.67

CX LogD: -2.40

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.62

Np 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

Source(1):

• Scientific Literature