1-(4-((5-chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-3-methoxyphenyl)-3-(tetrahydro-2H-pyran-4-carbonyl)imidazolidin-2-one

ID: ALA4523049

PubChem CID: 155543820

Max Phase: Preclinical

Molecular Formula: C29H33ClN6O6S

Molecular Weight: 629.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCN(C(=O)C3CCOCC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

Standard InChI:  InChI=1S/C29H33ClN6O6S/c1-18(2)43(39,40)25-7-5-4-6-23(25)32-26-21(30)17-31-28(34-26)33-22-9-8-20(16-24(22)41-3)35-12-13-36(29(35)38)27(37)19-10-14-42-15-11-19/h4-9,16-19H,10-15H2,1-3H3,(H2,31,32,33,34)

Standard InChI Key:  FPWFGFGYLBVYCN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.2275  -14.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103  -14.6393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189  -15.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073  -12.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061  -13.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142  -13.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238  -13.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210  -12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124  -12.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322  -13.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061  -15.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101  -15.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965  -14.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392  -13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443  -13.8210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9508  -13.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500  -12.5939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367  -12.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330  -12.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226  -12.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6590  -13.8198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663  -13.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734  -13.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802  -13.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7798  -12.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666  -12.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3628  -12.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0732  -14.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3654  -15.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758  -10.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4845  -11.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902  -12.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669  -12.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7413  -11.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2577  -11.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5048  -10.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9538   -9.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3029  -10.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8502  -10.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6453  -10.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8965   -9.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3463   -9.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5448   -9.3768    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  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
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 23 28  1  0
 28 29  1  0
 25 32  1  0
 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  2  0
 36 38  1  0
 38 39  1  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4523049

   ---

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: 629.14

Molecular Weight (Monoisotopic): 628.1871

AlogP: 5.00

#Rotatable Bonds: 9

Polar Surface Area: 143.06

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.55

CX Basic pKa: 2.14

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.33

Np Likeness Score: -1.59

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