(E)-5-((3,5-dimethoxybenzylidene)amino)-4-(3-methoxyphenoxy)-N-(4-morpholinophenyl)pyrimidin-2-amine

ID: ALA4172190

PubChem CID: 137365221

Max Phase: Preclinical

Molecular Formula: C30H31N5O5

Molecular Weight: 541.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2cccc(OC)c2)cc(OC)c1

Standard InChI:  InChI=1S/C30H31N5O5/c1-36-24-5-4-6-25(17-24)40-29-28(31-19-21-15-26(37-2)18-27(16-21)38-3)20-32-30(34-29)33-22-7-9-23(10-8-22)35-11-13-39-14-12-35/h4-10,15-20H,11-14H2,1-3H3,(H,32,33,34)/b31-19+

Standard InChI Key:  SWBPCPSLZCXUEC-ZCTHSVRISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4172190

   ---

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: 541.61

Molecular Weight (Monoisotopic): 541.2325

AlogP: 5.63

#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: 2.70

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -1.27

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