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

ID: ALA4168838

PubChem CID: 145756290

Max Phase: Preclinical

Molecular Formula: C29H28ClN5O3

Molecular Weight: 530.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1cccc(Cl)c1

Standard InChI:  InChI=1S/C29H28ClN5O3/c1-20-6-11-26(27(16-20)36-2)38-28-25(31-18-21-4-3-5-22(30)17-21)19-32-29(34-28)33-23-7-9-24(10-8-23)35-12-14-37-15-13-35/h3-11,16-19H,12-15H2,1-2H3,(H,32,33,34)/b31-18+

Standard InChI Key:  WTMZCQXCLLGWRC-FDAWAROLSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4168838

   ---

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: 530.03

Molecular Weight (Monoisotopic): 529.1881

AlogP: 6.57

#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: 6.99

CX LogD: 6.99

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.60

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