(E)-5-((2,5-dimethoxybenzylidene)amino)-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholinophenyl)pyrimidin-2-amine

ID: ALA4171820

PubChem CID: 145950296

Max Phase: Preclinical

Molecular Formula: C31H33N5O5

Molecular Weight: 555.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C)cc2OC)c1

Standard InChI:  InChI=1S/C31H33N5O5/c1-21-5-11-28(29(17-21)39-4)41-30-26(32-19-22-18-25(37-2)10-12-27(22)38-3)20-33-31(35-30)34-23-6-8-24(9-7-23)36-13-15-40-16-14-36/h5-12,17-20H,13-16H2,1-4H3,(H,33,34,35)/b32-19+

Standard InChI Key:  WSAJMVJCTWRZDJ-BIZUNTBRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4171820

   ---

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: 555.64

Molecular Weight (Monoisotopic): 555.2482

AlogP: 5.93

#Rotatable Bonds: 10

Polar Surface Area: 99.56

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.67

CX LogP: 6.07

CX LogD: 6.07

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -1.30

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