1-(2-(3,5-dimethoxyphenylamino)-4-(2-methoxy-4-methylphenoxy)pyrimidin-5-yl)-3-(4-methoxyphenyl)urea

ID: ALA4171175

PubChem CID: 142749658

Max Phase: Preclinical

Molecular Formula: C28H29N5O6

Molecular Weight: 531.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)Nc2cnc(Nc3cc(OC)cc(OC)c3)nc2Oc2ccc(C)cc2OC)cc1

Standard InChI:  InChI=1S/C28H29N5O6/c1-17-6-11-24(25(12-17)38-5)39-26-23(32-28(34)31-18-7-9-20(35-2)10-8-18)16-29-27(33-26)30-19-13-21(36-3)15-22(14-19)37-4/h6-16H,1-5H3,(H,29,30,33)(H2,31,32,34)

Standard InChI Key:  UJPUZWUQPJPBIM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4171175

   ---

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: 531.57

Molecular Weight (Monoisotopic): 531.2118

AlogP: 6.00

#Rotatable Bonds: 10

Polar Surface Area: 125.09

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.43

CX Basic pKa: 2.24

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -1.11

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