ID: ALA5188406

Max Phase: Preclinical

Molecular Formula: C17H26N2

Molecular Weight: 258.41

Representations

Canonical SMILES:  Cc1cccc(CN2CCC3(CCNCC3)CC2)c1

Standard InChI:  InChI=1S/C17H26N2/c1-15-3-2-4-16(13-15)14-19-11-7-17(8-12-19)5-9-18-10-6-17/h2-4,13,18H,5-12,14H2,1H3

Standard InChI Key:  XPOGGWMYWAUYMB-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: 258.41

Molecular Weight (Monoisotopic): 258.2096

AlogP: 2.96

#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: 10.39

CX LogP: 2.73

CX LogD: -2.12

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: -0.93

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