ID: ALA3094064

Max Phase: Preclinical

Molecular Formula: C7H14N2

Molecular Weight: 126.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  C1NCC2CNCC1C2

Standard InChI:  InChI=1S/C7H14N2/c1-6-2-8-4-7(1)5-9-3-6/h6-9H,1-5H2

Standard InChI Key:  PTPQJKANBKHDPM-UHFFFAOYSA-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: 126.20

Molecular Weight (Monoisotopic): 126.1157

AlogP: -0.18

#Rotatable Bonds: 0

Polar Surface Area: 24.06

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.46

CX LogP: -0.56

CX LogD: -4.13

Aromatic Rings: 0

Heavy Atoms: 9

QED Weighted: 0.47

Np Likeness Score: 0.18

References

1. Eibl C, Tomassoli I, Munoz L, Stokes C, Papke RL, Gündisch D..  (2013)  The 3,7-diazabicyclo[3.3.1]nonane scaffold for subtype selective nicotinic acetylcholine receptor (nAChR) ligands. Part 1: the influence of different hydrogen bond acceptor systems on alkyl and (hetero)aryl substituents.,  21  (23): [PMID:24156938] [10.1016/j.bmc.2013.09.059]

Source

Source(1):

• Scientific Literature