ID: ALA3093680

Max Phase: Preclinical

Molecular Formula: C19H22N2O

Molecular Weight: 294.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccc2ccccc2c1)N1C[C@@H]2CNC[C@@H](C2)C1

Standard InChI:  InChI=1S/C19H22N2O/c22-19(21-12-15-7-16(13-21)11-20-10-15)9-14-5-6-17-3-1-2-4-18(17)8-14/h1-6,8,15-16,20H,7,9-13H2/t15-,16+

Standard InChI Key:  ACLIYMYTYFKLSA-IYBDPMFKSA-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: 294.40

Molecular Weight (Monoisotopic): 294.1732

AlogP: 2.45

#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: 1.88

CX LogD: -0.83

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.92

Np Likeness Score: -0.49

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