(3-bromophenyl)(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)methanone

ID: ALA4556920

PubChem CID: 155557235

Max Phase: Preclinical

Molecular Formula: C17H23BrN2O

Molecular Weight: 351.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCCCC12CCN(C(=O)c1cccc(Br)c1)CC2

Standard InChI:  InChI=1S/C17H23BrN2O/c1-19-10-3-2-7-17(19)8-11-20(12-9-17)16(21)14-5-4-6-15(18)13-14/h4-6,13H,2-3,7-12H2,1H3

Standard InChI Key:  LJSQIRNOGRTVRM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.4249   -4.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208   -5.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225   -5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8329   -5.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8370   -4.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1308   -4.3308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848   -3.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -4.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917   -5.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014   -4.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -3.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -3.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047   -3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0139   -3.9243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016   -2.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0144   -4.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196   -5.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271   -3.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7174   -3.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337   -3.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770   -3.5248    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 14 19  1  0
 16 17  1  0
 17  1  1  0
  1 18  1  0
 18 19  1  0
  6 20  1  0
  7 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4556920

   ---

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

Calculated Properties

Molecular Weight: 351.29

Molecular Weight (Monoisotopic): 350.0994

AlogP: 3.54

#Rotatable Bonds: 1

Polar Surface Area: 23.55

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.61

CX LogP: 2.84

CX LogD: 0.65

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -0.99

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]

Source

Source(1):

• Scientific Literature