1-(4-((5-chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-3-methoxyphenyl)-3-(2-methoxyethyl)-imidazolidin-2-one

ID: ALA4558432

PubChem CID: 155557759

Max Phase: Preclinical

Molecular Formula: C26H31ClN6O5S

Molecular Weight: 575.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)c2)C1=O

Standard InChI:  InChI=1S/C26H31ClN6O5S/c1-17(2)39(35,36)23-8-6-5-7-21(23)29-24-19(27)16-28-25(31-24)30-20-10-9-18(15-22(20)38-4)33-12-11-32(26(33)34)13-14-37-3/h5-10,15-17H,11-14H2,1-4H3,(H2,28,29,30,31)

Standard InChI Key:  SAAUHLXTQNDEMP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   24.4456  -14.5939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.8542  -15.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7425  -12.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7414  -13.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4494  -13.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1591  -13.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1563  -12.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4476  -12.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8674  -13.7774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8579  -12.1486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   30.1085  -14.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4006  -15.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111  -10.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5198  -11.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5255  -12.1351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.3022  -12.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7766  -11.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2930  -11.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5401  -10.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3382  -10.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5853   -9.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  6  2  1  0
  7 10  1  0
  2 11  1  0
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 31 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4558432

   ---

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: 575.09

Molecular Weight (Monoisotopic): 574.1765

AlogP: 4.70

#Rotatable Bonds: 11

Polar Surface Area: 125.99

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.55

CX Basic pKa: 2.15

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -1.83

References

1. Lei H, Jiang N, Miao X, Xing L, Guo M, Liu Y, Xu H, Gong P, Zuo D, Zhai X..  (2019)  Discovery of novel mutant-combating ALK and ROS1 dual inhibitors bearing imidazolidin-2-one moiety with reasonable PK properties.,  171  [PMID:30927566] [10.1016/j.ejmech.2019.03.038]

Source

Source(1):

• Scientific Literature