ID: ALA5177970

Max Phase: Preclinical

Molecular Formula: C18H25N3O2

Molecular Weight: 315.42

Representations

Canonical SMILES:  CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1

Standard InChI:  InChI=1S/C18H25N3O2/c1-14(22)20-16-4-2-3-15(13-16)17(23)21-11-7-18(8-12-21)5-9-19-10-6-18/h2-4,13,19H,5-12H2,1H3,(H,20,22)

Standard InChI Key:  DCGKLGYFWMHNPR-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: 315.42

Molecular Weight (Monoisotopic): 315.1947

AlogP: 2.25

#Rotatable Bonds: 2

Polar Surface Area: 61.44

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.99

CX Basic pKa: 10.33

CX LogP: 0.81

CX LogD: -1.95

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -1.21

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