(1S,4S)-2-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane

ID: ALA3926480

Chembl Id: CHEMBL3926480

PubChem CID: 134140902

Max Phase: Preclinical

Molecular Formula: C16H23N3O

Molecular Weight: 273.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCC[C@H]1C[C@@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1

Standard InChI:  InChI=1S/C16H23N3O/c1-20-3-2-11-5-16(11)12-4-14(8-17-7-12)19-10-13-6-15(19)9-18-13/h4,7-8,11,13,15-16,18H,2-3,5-6,9-10H2,1H3/t11-,13-,15-,16-/m0/s1

Standard InChI Key:  NRUGCGUIOWHUGI-MZGVZZPPSA-N

Alternative Forms

1. Parent:

   

   ALA3926480

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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: 273.38

Molecular Weight (Monoisotopic): 273.1841

AlogP: 1.77

#Rotatable Bonds: 5

Polar Surface Area: 37.39

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.68

CX LogP: 1.05

CX LogD: -1.19

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: 0.23

References

1. Zhang HK, Eaton JB, Fedolak A, Gunosewoyo H, Onajole OK, Brunner D, Lukas RJ, Yu LF, Kozikowski AP..  (2016)  Synthesis and biological evaluation of novel hybrids of highly potent and selective α4β2-Nicotinic acetylcholine receptor (nAChR) partial agonists.,  124  [PMID:27639361] [10.1016/j.ejmech.2016.09.016]

Source

Source(1):

• Scientific Literature