1-(4-(2-methoxy-4-methylphenoxy)-2-((4-morpholinophenyl)amino)pyrimidin-5-yl)-3-(2-methoxyphenyl)urea

ID: ALA4171406

PubChem CID: 142749655

Max Phase: Preclinical

Molecular Formula: C30H32N6O5

Molecular Weight: 556.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1NC(=O)Nc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Oc1ccc(C)cc1OC

Standard InChI:  InChI=1S/C30H32N6O5/c1-20-8-13-26(27(18-20)39-3)41-28-24(34-30(37)33-23-6-4-5-7-25(23)38-2)19-31-29(35-28)32-21-9-11-22(12-10-21)36-14-16-40-17-15-36/h4-13,18-19H,14-17H2,1-3H3,(H,31,32,35)(H2,33,34,37)

Standard InChI Key:  NRTJYFLABQKQBZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    8.7245   -7.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7216   -6.1996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0130   -5.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106   -4.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171   -4.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4239   -4.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1299   -4.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8925   -6.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -5.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927   -7.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771   -6.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -5.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -6.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -7.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -7.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794   -7.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -4.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634   -4.5671    0.0000 C   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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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  4 14  1  0
 14 15  1  0
 15 16  2  0
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 17 18  2  0
 18 19  1  0
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 20 15  1  0
 13 21  1  0
 21 22  1  0
 11 23  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 18 24  1  0
  1 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 35 40  1  0
 40 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4171406

   ---

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: 556.62

Molecular Weight (Monoisotopic): 556.2434

AlogP: 5.82

#Rotatable Bonds: 9

Polar Surface Area: 119.10

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.27

CX Basic pKa: 2.97

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -1.47

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