ID: ALA5188446

Max Phase: Preclinical

Molecular Formula: C16H21N3O3

Molecular Weight: 303.36

Representations

Canonical SMILES:  O=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CCNCC2)CC1

Standard InChI:  InChI=1S/C16H21N3O3/c20-15(13-1-3-14(4-2-13)19(21)22)18-11-7-16(8-12-18)5-9-17-10-6-16/h1-4,17H,5-12H2

Standard InChI Key:  JHKYPIHNCKVSBW-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: 303.36

Molecular Weight (Monoisotopic): 303.1583

AlogP: 2.20

#Rotatable Bonds: 2

Polar Surface Area: 75.48

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.33

CX LogP: 1.51

CX LogD: -1.25

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -1.13

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