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

ID: ALA4175265

PubChem CID: 145950233

Max Phase: Preclinical

Molecular Formula: C29H29FN6O5

Molecular Weight: 560.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)Nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(F)cc2)cc(OC)c1

Standard InChI:  InChI=1S/C29H29FN6O5/c1-38-24-15-21(16-25(17-24)39-2)33-29(37)34-26-18-31-28(35-27(26)41-23-9-3-19(30)4-10-23)32-20-5-7-22(8-6-20)36-11-13-40-14-12-36/h3-10,15-18H,11-14H2,1-2H3,(H,31,32,35)(H2,33,34,37)

Standard InChI Key:  ICVZCXNOCJMMOJ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4175265

   ---

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: 560.59

Molecular Weight (Monoisotopic): 560.2183

AlogP: 5.65

#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: 10.39

CX Basic pKa: 3.02

CX LogP: 5.13

CX LogD: 5.13

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -1.62

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