N-(2-((5-chloro-2-((2-methoxy-4-(2-oxotetrahydropyrimidin-1(2H)-yl)phenyl)amino)pyrimidin-4-yl)amino)phenyl)acetamide

ID: ALA4536955

PubChem CID: 155548301

Max Phase: Preclinical

Molecular Formula: C23H24ClN7O3

Molecular Weight: 481.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCCNC2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1

Standard InChI:  InChI=1S/C23H24ClN7O3/c1-14(32)27-17-6-3-4-7-18(17)28-21-16(24)13-26-22(30-21)29-19-9-8-15(12-20(19)34-2)31-11-5-10-25-23(31)33/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,25,33)(H,27,32)(H2,26,28,29,30)

Standard InChI Key:  KUFBKQQDUMDVPE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
   30.8207   -9.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8196  -10.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5276  -10.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2373  -10.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2345   -9.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5258   -9.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5274  -11.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8196  -11.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8194  -12.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1120  -11.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9456  -10.6944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6527  -10.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3577  -10.6926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0643  -10.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0635   -9.4655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3501   -9.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6465   -9.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9361   -9.0656    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   35.7725  -10.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.4797  -10.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1869  -10.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8937  -10.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8932   -9.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1801   -9.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4762   -9.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1867  -11.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.8942  -11.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5999   -9.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.3041   -9.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0087   -9.0568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.0109   -8.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3024   -7.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5916   -8.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3029  -10.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  4 11  1  0
 11 12  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
 17 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 21 26  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 29 34  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4536955

   ---

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: 481.94

Molecular Weight (Monoisotopic): 481.1629

AlogP: 4.50

#Rotatable Bonds: 7

Polar Surface Area: 120.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.64

CX Basic pKa: 3.17

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.57

References

1. Lei H, Jia F, Cao M, Wang J, Guo M, Zhu M, Zuo D, Zhai X..  (2019)  An exploration of solvent-front region high affinity moiety leading to novel potent ALK & ROS1 dual inhibitors with mutant-combating effects.,  27  (20): [PMID:31492532] [10.1016/j.bmc.2019.115051]

Source

Source(1):

• Scientific Literature