ID: ALA3093691

Max Phase: Preclinical

Molecular Formula: C16H19FN2O

Molecular Weight: 274.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(F)cc1)N1C[C@@H]2CNC[C@@H](C2)C1

Standard InChI:  InChI=1S/C16H19FN2O/c17-15-4-1-12(2-5-15)3-6-16(20)19-10-13-7-14(11-19)9-18-8-13/h1-6,13-14,18H,7-11H2/b6-3+/t13-,14+

Standard InChI Key:  HIRPPYHMYPZUTB-CLRNVONRSA-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: 274.34

Molecular Weight (Monoisotopic): 274.1481

AlogP: 1.91

#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: 1.55

CX LogD: -1.15

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.84

Np Likeness Score: -0.52

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