2-(1-(2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridine-7-yl)piperidin-4-yl)ethanamine dihydrochloride

ID: ALA4514359

PubChem CID: 154699419

Max Phase: Preclinical

Molecular Formula: C22H29Cl3N4O2

Molecular Weight: 414.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CCC(CCN)CC4)cc3n2)cc1Cl.Cl.Cl

Standard InChI:  InChI=1S/C22H27ClN4O2.2ClH/c1-28-20-13-21(29-2)18(23)12-17(20)19-14-27-10-6-16(11-22(27)25-19)26-8-4-15(3-7-24)5-9-26;;/h6,10-15H,3-5,7-9,24H2,1-2H3;2*1H

Standard InChI Key:  WDEZKNNDCKZSOX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 32  0  0  0  0  0  0  0  0999 V2000
   33.2652  -11.1080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.1726  -11.9472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8869  -12.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8857  -13.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6004  -13.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5986  -11.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1049  -12.0973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.3138  -12.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3163  -13.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1101  -13.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5952  -12.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4188  -12.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8347  -13.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6587  -13.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0678  -12.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6470  -12.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8244  -12.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8910  -12.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.4742  -13.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0538  -11.3181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   34.4167  -14.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5919  -14.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1751  -11.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4647  -10.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7481  -11.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7464  -11.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4612  -12.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0353  -10.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3195  -11.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6068  -10.6986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2634  -11.0786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  9  1  0
  8  6  1  0
  6  3  2  0
  8  9  1  0
  7  8  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 12  1  0
 15 18  1  0
 18 19  1  0
 16 20  1  0
 13 21  1  0
 21 22  1  0
  3  2  1  0
  2 23  1  0
  2 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
M  END

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: 414.94

Molecular Weight (Monoisotopic): 414.1823

AlogP: 4.24

#Rotatable Bonds: 6

Polar Surface Area: 65.02

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.20

CX LogP: 3.23

CX LogD: 0.63

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -1.08

References

1.  (2018)  Bicyclic compound and use thereof for inhibiting suv39h2, 

Source

Source(1):

• Patent Bioactivity Data