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

ID: ALA4470529

PubChem CID: 155534552

Max Phase: Preclinical

Molecular Formula: C27H34ClN7O4S

Molecular Weight: 588.13

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H34ClN7O4S/c1-18(2)40(37,38)24-9-7-6-8-22(24)30-25-20(28)17-29-26(32-25)31-21-11-10-19(16-23(21)39-5)35-15-14-34(27(35)36)13-12-33(3)4/h6-11,16-18H,12-15H2,1-5H3,(H2,29,30,31,32)

Standard InChI Key:  SSPYHBZSDDTSFN-UHFFFAOYSA-N

Molfile:  

 
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   18.7421  -24.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0342  -25.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4447  -21.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9266  -21.3235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1737  -20.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0
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 35 36  1  0
 36 37  1  0
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 38 39  1  0
 38 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4470529

   ---

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: 588.13

Molecular Weight (Monoisotopic): 587.2082

AlogP: 4.61

#Rotatable Bonds: 11

Polar Surface Area: 120.00

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: 8.46

CX LogP: 3.63

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.33

Np Likeness Score: -1.82

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