(E)-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholinophenyl)-5-((3,5-dichlorobenzylidene)amino)pyrimidin-2-amine

ID: ALA4172630

PubChem CID: 137365243

Max Phase: Preclinical

Molecular Formula: C29H27Cl2N5O3

Molecular Weight: 564.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1cc(Cl)cc(Cl)c1

Standard InChI:  InChI=1S/C29H27Cl2N5O3/c1-19-3-8-26(27(13-19)37-2)39-28-25(32-17-20-14-21(30)16-22(31)15-20)18-33-29(35-28)34-23-4-6-24(7-5-23)36-9-11-38-12-10-36/h3-8,13-18H,9-12H2,1-2H3,(H,33,34,35)/b32-17+

Standard InChI Key:  NGHCAKYPVLEHKE-VTNSRFBWSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4172630

   ---

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: 564.47

Molecular Weight (Monoisotopic): 563.1491

AlogP: 7.22

#Rotatable Bonds: 8

Polar Surface Area: 81.10

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.67

CX LogP: 7.59

CX LogD: 7.59

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -1.52

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