ID: ALA3094067

Max Phase: Preclinical

Molecular Formula: C13H20N2O5

Molecular Weight: 168.24

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C9H16N2O.C4H4O4/c1-7(12)11-5-8-2-9(6-11)4-10-3-8;5-3(6)1-2-4(7)8/h8-10H,2-6H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t8-,9+;

Standard InChI Key:  PDBFJKYVVLJGLK-QKEBOOPDSA-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: 168.24

Molecular Weight (Monoisotopic): 168.1263

AlogP: 0.07

#Rotatable Bonds: 0

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: -0.95

CX LogD: -3.66

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.56

Np Likeness Score: -0.29

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