ID: ALA5201908

Max Phase: Preclinical

Molecular Formula: C16H23BrN2

Molecular Weight: 323.28

Representations

Canonical SMILES:  Brc1ccc(CN2CCC3(CCNCC3)CC2)cc1

Standard InChI:  InChI=1S/C16H23BrN2/c17-15-3-1-14(2-4-15)13-19-11-7-16(8-12-19)5-9-18-10-6-16/h1-4,18H,5-13H2

Standard InChI Key:  IYXLSEHTEUDFQI-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: 323.28

Molecular Weight (Monoisotopic): 322.1045

AlogP: 3.41

#Rotatable Bonds: 2

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.33

CX LogP: 2.98

CX LogD: -0.46

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -0.72

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