ID: ALA3093675

Max Phase: Preclinical

Molecular Formula: C16H22N2O3S

Molecular Weight: 322.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)c1ccc(CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1

Standard InChI:  InChI=1S/C16H22N2O3S/c1-22(20,21)15-4-2-12(3-5-15)7-16(19)18-10-13-6-14(11-18)9-17-8-13/h2-5,13-14,17H,6-11H2,1H3/t13-,14+

Standard InChI Key:  ONUIQQOLPBYGGM-OKILXGFUSA-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: 322.43

Molecular Weight (Monoisotopic): 322.1351

AlogP: 0.70

#Rotatable Bonds: 3

Polar Surface Area: 66.48

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.26

CX LogP: -0.27

CX LogD: -2.98

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.89

Np Likeness Score: -0.98

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