ID: ALA3318893

Max Phase: Preclinical

Molecular Formula: C11H21NO

Molecular Weight: 183.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCO[C@H]1CC[C@H]2CCN(C)[C@H]2C1

Standard InChI:  InChI=1S/C11H21NO/c1-3-13-10-5-4-9-6-7-12(2)11(9)8-10/h9-11H,3-8H2,1-2H3/t9-,10-,11-/m0/s1

Standard InChI Key:  IAOJRFYNQVRVPL-DCAQKATOSA-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: 183.29

Molecular Weight (Monoisotopic): 183.1623

AlogP: 1.90

#Rotatable Bonds: 2

Polar Surface Area: 12.47

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.12

CX LogP: 1.42

CX LogD: -1.24

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.65

Np Likeness Score: 0.74

References

1. Jepsen TH, Jensen AA, Lund MH, Glibstrup E, Kristensen JL..  (2014)  Synthesis and Pharmacological Evaluation of DHβE Analogues as Neuronal Nicotinic Acetylcholine Receptor Antagonists.,  5  (7): [PMID:25050162] [10.1021/ml500094c]

Source

Source(1):

• Scientific Literature