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

ID: ALA4554368

PubChem CID: 155556505

Max Phase: Preclinical

Molecular Formula: C29H34ClN7O5S2

Molecular Weight: 660.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCN(CC(=O)N3CCSCC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

Standard InChI:  InChI=1S/C29H34ClN7O5S2/c1-19(2)44(40,41)25-7-5-4-6-23(25)32-27-21(30)17-31-28(34-27)33-22-9-8-20(16-24(22)42-3)37-11-10-36(29(37)39)18-26(38)35-12-14-43-15-13-35/h4-9,16-17,19H,10-15,18H2,1-3H3,(H2,31,32,33,34)

Standard InChI Key:  CNJHUOPURJMIPZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   34.3680   -5.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.1146   -2.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   38.4466   -3.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2459   -3.3682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.4952   -2.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 44  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4554368

   ---

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: 660.22

Molecular Weight (Monoisotopic): 659.1751

AlogP: 4.63

#Rotatable Bonds: 10

Polar Surface Area: 137.07

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.55

CX Basic pKa: 3.15

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.32

Np Likeness Score: -2.00

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