N5-(4-chlorobenzyl)-4-(2-methoxy-4-methylphenoxy)-N2-(4-morpholinophenyl)pyrimidine-2,5-diamine

ID: ALA4171753

PubChem CID: 145950509

Max Phase: Preclinical

Molecular Formula: C29H30ClN5O3

Molecular Weight: 532.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1NCc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C29H30ClN5O3/c1-20-3-12-26(27(17-20)36-2)38-28-25(31-18-21-4-6-22(30)7-5-21)19-32-29(34-28)33-23-8-10-24(11-9-23)35-13-15-37-16-14-35/h3-12,17,19,31H,13-16,18H2,1-2H3,(H,32,33,34)

Standard InChI Key:  PDUIEOQZZUMNNL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   21.0262   -3.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0237   -2.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9735   -4.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6780   -3.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6798   -2.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0774   -2.5851    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0
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 32 33  1  0
 32 37  1  0
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 35 36  1  0
 36 37  1  0
 18 32  1  0
 26 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4171753

   ---

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: 532.04

Molecular Weight (Monoisotopic): 531.2037

AlogP: 6.43

#Rotatable Bonds: 9

Polar Surface Area: 80.77

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.12

CX LogP: 6.31

CX LogD: 6.31

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.49

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