ID: ALA5205502

Max Phase: Preclinical

Molecular Formula: C16H23N3O

Molecular Weight: 273.38

Representations

Canonical SMILES:  Nc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1

Standard InChI:  InChI=1S/C16H23N3O/c17-14-3-1-13(2-4-14)15(20)19-11-7-16(8-12-19)5-9-18-10-6-16/h1-4,18H,5-12,17H2

Standard InChI Key:  YIJURGQIKYCWEG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 273.38

Molecular Weight (Monoisotopic): 273.1841

AlogP: 1.87

#Rotatable Bonds: 1

Polar Surface Area: 58.36

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.33

CX LogP: 0.74

CX LogD: -2.02

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -0.68

References

1. Bavo F, de-Jong H, Petersen J, Falk-Petersen CB, Löffler R, Sparrow E, Rostrup F, Eliasen JN, Wilhelmsen KS, Barslund K, Bundgaard C, Nielsen B, Kristiansen U, Wellendorph P, Bogdanov Y, Frølund B..  (2021)  Structure-Activity Studies of 3,9-Diazaspiro[5.5]undecane-Based γ-Aminobutyric Acid Type A Receptor Antagonists with Immunomodulatory Effect.,  64  (24.0): [PMID:34908407] [10.1021/acs.jmedchem.1c00290]

Source

Source(1):

• Scientific Literature