ID: ALA4521515

Max Phase: Preclinical

Molecular Formula: C16H21BrN2O

Molecular Weight: 337.26

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C16H21BrN2O/c17-14-3-1-2-13(12-14)15(20)19-10-6-16(7-11-19)4-8-18-9-5-16/h1-3,12,18H,4-11H2

Standard InChI Key:  SSHPFMANNQDART-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 337.26

Molecular Weight (Monoisotopic): 336.0837

AlogP: 3.05

#Rotatable Bonds: 1

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.33

CX LogP: 2.34

CX LogD: -0.42

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: -1.02

References

1. Zhou H, Che X, Bao G, Wang N, Peng L, Barnash KD, Frye SV, James LI, Bai X..  (2016)  Design, synthesis, and protein methyltransferase activity of a unique set of constrained amine containing compounds.,  26  (18): [PMID:27528434] [10.1016/j.bmcl.2016.08.004]

2. 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