ID: ALA2332151

Max Phase: Preclinical

Molecular Formula: C13H24N2O

Molecular Weight: 224.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C(=O)N[C@H]1CCCN2CCCC[C@H]12

Standard InChI:  InChI=1S/C13H24N2O/c1-10(2)13(16)14-11-6-5-9-15-8-4-3-7-12(11)15/h10-12H,3-9H2,1-2H3,(H,14,16)/t11-,12+/m0/s1

Standard InChI Key:  MCMIYTCDHIMTIE-NWDGAFQWSA-N

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

Properties

Molecular Weight: 224.35

Molecular Weight (Monoisotopic): 224.1889

AlogP: 1.78

#Rotatable Bonds: 2

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.56

CX LogP: 1.83

CX LogD: 0.64

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.78

Np Likeness Score: -0.34

References

1. Tasso B, Novelli F, Sparatore F, Fasoli F, Gotti C..  (2013)  (+)-Laburnamine, a natural selective ligand and partial agonist for the α4β2 nicotinic receptor subtype.,  76  (4): [PMID:23461628] [10.1021/np3007028]

Source

Source(1):

• Scientific Literature