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

ID: ALA4557617

PubChem CID: 155554625

Max Phase: Preclinical

Molecular Formula: C31H38ClN7O5S

Molecular Weight: 656.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCN(CC(=O)N3CCC(C)CC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

Standard InChI:  InChI=1S/C31H38ClN7O5S/c1-20(2)45(42,43)27-8-6-5-7-25(27)34-29-23(32)18-33-30(36-29)35-24-10-9-22(17-26(24)44-4)39-16-15-38(31(39)41)19-28(40)37-13-11-21(3)12-14-37/h5-10,17-18,20-21H,11-16,19H2,1-4H3,(H2,33,34,35,36)

Standard InChI Key:  IHFLRIQBCSEPTQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 43 44  1  0
 42 45  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4557617

   ---

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: 656.21

Molecular Weight (Monoisotopic): 655.2344

AlogP: 5.31

#Rotatable Bonds: 10

Polar Surface Area: 137.07

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.55

CX Basic pKa: 3.15

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.30

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