1-(3,5-dimethoxyphenyl)-3-(4-(2-methoxy-4-methylphenoxy)-2-(4-morpholinophenylamino)pyrimidin-5-yl)urea

ID: ALA4159506

Chembl Id: CHEMBL4159506

PubChem CID: 145957845

Max Phase: Preclinical

Molecular Formula: C31H34N6O6

Molecular Weight: 586.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)Nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C)cc2OC)cc(OC)c1

Standard InChI:  InChI=1S/C31H34N6O6/c1-20-5-10-27(28(15-20)41-4)43-29-26(35-31(38)34-22-16-24(39-2)18-25(17-22)40-3)19-32-30(36-29)33-21-6-8-23(9-7-21)37-11-13-42-14-12-37/h5-10,15-19H,11-14H2,1-4H3,(H,32,33,36)(H2,34,35,38)

Standard InChI Key:  SEUJXTWFPYVGIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4159506

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 586.65

Molecular Weight (Monoisotopic): 586.2540

AlogP: 5.83

#Rotatable Bonds: 10

Polar Surface Area: 128.33

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.39

CX Basic pKa: 2.97

CX LogP: 5.34

CX LogD: 5.34

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: -1.42

References

1. Farag AK, Elkamhawy A, Londhe AM, Lee KT, Pae AN, Roh EJ..  (2017)  Novel LCK/FMS inhibitors based on phenoxypyrimidine scaffold as potential treatment for inflammatory disorders.,  141  [PMID:29107425] [10.1016/j.ejmech.2017.10.003]

Source

Source(1):

• Scientific Literature