N1-(2-(5-chloro-2,4-dimethoxyphenyl)-7-morpholinoimidazo[1,2-a]pyridine-6-yl)ethane-1,2-diamine

ID: ALA4514527

PubChem CID: 140914431

Max Phase: Preclinical

Molecular Formula: C21H26ClN5O3

Molecular Weight: 431.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCOCC4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C21H26ClN5O3/c1-28-19-11-20(29-2)15(22)9-14(19)16-12-27-13-17(24-4-3-23)18(10-21(27)25-16)26-5-7-30-8-6-26/h9-13,24H,3-8,23H2,1-2H3

Standard InChI Key:  MUKGJPMFENLBMW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.1773   -8.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1762   -9.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8842  -10.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8824   -8.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3749   -8.5642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5911   -8.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5936   -9.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3799   -9.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8607   -9.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6767   -9.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0887   -9.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9051   -9.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3105   -9.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8935   -8.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0784   -8.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1261   -9.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7039   -9.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2965   -7.7922    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6745  -10.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8573  -10.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4695   -8.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4720   -7.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7683   -7.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0583   -7.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0565   -8.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7647   -8.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4681  -10.0515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7608   -9.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0527  -10.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3453   -9.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  7  1  0
  6  4  1  0
  4  1  2  0
  6  7  1  0
  5  6  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
 13 16  1  0
 16 17  1  0
 14 18  1  0
 11 19  1  0
 19 20  1  0
  1 21  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  2 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514527

   ---

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: 431.92

Molecular Weight (Monoisotopic): 431.1724

AlogP: 2.88

#Rotatable Bonds: 7

Polar Surface Area: 86.28

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.62

CX LogP: 1.65

CX LogD: -0.54

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.43

References

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

Source

Source(1):

• Patent Bioactivity Data