ID: ALA3093677

Max Phase: Preclinical

Molecular Formula: C14H19N3O

Molecular Weight: 245.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1cccnc1)N1C[C@@H]2CNC[C@@H](C2)C1

Standard InChI:  InChI=1S/C14H19N3O/c18-14(5-11-2-1-3-15-6-11)17-9-12-4-13(10-17)8-16-7-12/h1-3,6,12-13,16H,4-5,7-10H2/t12-,13+

Standard InChI Key:  QMLMOLCILPWUQO-BETUJISGSA-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: 245.33

Molecular Weight (Monoisotopic): 245.1528

AlogP: 0.69

#Rotatable Bonds: 2

Polar Surface Area: 45.23

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.26

CX LogP: -0.33

CX LogD: -3.04

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: -0.95

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