ID: ALA3093685

Max Phase: Preclinical

Molecular Formula: C17H22N2O

Molecular Weight: 270.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C([C@@H]1C[C@H]1c1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1

Standard InChI:  InChI=1S/C17H22N2O/c20-17(16-7-15(16)14-4-2-1-3-5-14)19-10-12-6-13(11-19)9-18-8-12/h1-5,12-13,15-16,18H,6-11H2/t12-,13+,15-,16+/m0/s1

Standard InChI Key:  UBIAHCOSZHCKPL-LQKXBSAESA-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: 270.38

Molecular Weight (Monoisotopic): 270.1732

AlogP: 1.86

#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: 10.26

CX LogP: 1.25

CX LogD: -1.46

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: -0.55

References

1. Eibl C, Munoz L, Tomassoli I, Stokes C, Papke RL, Gündisch D..  (2013)  The 3,7-diazabicyclo[3.3.1]nonane scaffold for subtype selective nicotinic acetylcholine receptor ligands. Part 2: carboxamide derivatives with different spacer motifs.,  21  (23): [PMID:24145137] [10.1016/j.bmc.2013.09.060]

Source

Source(1):

• Scientific Literature