(3-bromophenyl)(1-methyl-1,8-diazaspiro[5.5]undecan-8-yl)methanone

ID: ALA4518026

PubChem CID: 155541247

Max Phase: Preclinical

Molecular Formula: C17H23BrN2O

Molecular Weight: 351.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCCCC12CCCN(C(=O)c1cccc(Br)c1)C2

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

Standard InChI Key:  NVONPXVWJHNPKK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0674  -10.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507  -10.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460  -11.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564  -11.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7732  -11.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796  -10.5258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297   -8.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443   -8.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588   -8.8762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443   -7.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -8.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -8.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -9.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206  -10.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -9.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -8.4597    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -9.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7845   -9.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865   -8.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715   -8.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4959  -10.1164    0.0000 C   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  1  0
  8  9  1  0
  8 10  2  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 12 16  1  0
  9 17  1  0
  9 20  1  0
 17  1  1  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4518026

   ---

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: 8.85

CX LogP: 3.30

CX LogD: 1.83

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -0.86

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