2-(5-chloro-2,4-dimethoxyphenyl)-7-(4-(methylsulfonyl)piperazin-1-yl)imidazo[1,2-a]pyrimidine

ID: ALA4514682

PubChem CID: 135335526

Max Phase: Preclinical

Molecular Formula: C19H22ClN5O4S

Molecular Weight: 451.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CCN(S(C)(=O)=O)CC4)nc3n2)cc1Cl

Standard InChI:  InChI=1S/C19H22ClN5O4S/c1-28-16-11-17(29-2)14(20)10-13(16)15-12-24-5-4-18(22-19(24)21-15)23-6-8-25(9-7-23)30(3,26)27/h4-5,10-12H,6-9H2,1-3H3

Standard InChI Key:  VIVXOSVUPRMYMR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   37.2524  -17.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6651  -18.1516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   38.0735  -17.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4908  -19.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4897  -20.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1977  -21.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1959  -19.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.6884  -19.5385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9046  -19.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9071  -20.6199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.6934  -20.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1742  -20.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9902  -20.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4022  -20.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2186  -20.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6240  -20.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2070  -19.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3919  -19.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.4396  -20.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.0174  -20.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6100  -18.7665    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   43.9880  -21.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.1708  -21.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7837  -19.3855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.7855  -18.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0818  -18.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3718  -18.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.3700  -19.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0782  -19.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9563  -18.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  2  0
  6 10  1  0
  9  7  1  0
  7  4  2  0
  9 10  1  0
  8  9  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 13  1  0
 16 19  1  0
 19 20  1  0
 17 21  1  0
 14 22  1  0
 22 23  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  4 24  1  0
 27  2  1  0
  2 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514682

   ---

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: 451.94

Molecular Weight (Monoisotopic): 451.1081

AlogP: 2.15

#Rotatable Bonds: 5

Polar Surface Area: 89.27

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.34

CX LogP: 1.40

CX LogD: 1.40

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.76

References

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

Source

Source(1):

• Patent Bioactivity Data