ID: ALA5202160

Max Phase: Preclinical

Molecular Formula: C21H26N2O2S

Molecular Weight: 370.52

Representations

Canonical SMILES:  O=C(c1cccc(OCc2cccs2)c1)N1CCC2(CCNCC2)CC1

Standard InChI:  InChI=1S/C21H26N2O2S/c24-20(23-12-8-21(9-13-23)6-10-22-11-7-21)17-3-1-4-18(15-17)25-16-19-5-2-14-26-19/h1-5,14-15,22H,6-13,16H2

Standard InChI Key:  ILRNWAYGXRJVHI-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: 370.52

Molecular Weight (Monoisotopic): 370.1715

AlogP: 3.93

#Rotatable Bonds: 4

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.33

CX LogP: 3.05

CX LogD: 0.29

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.89

Np Likeness Score: -1.54

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